Molecule SMILES: CC1OC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 3.05418, 1.28257, 0.95526
Dipole moment mu (Debye): 6.5196
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.0865
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1172.8954
Zero-point vibrational energy (Hartree): 0.101073
Internal energy at 0 K (Hartree): -436.752108
Internal energy at 298.15 K (Hartree): -436.744255
Enthalpy at 298.15 K (Hartree): -436.743311
Free energy at 298.15 K (Hartree): -436.784803
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1541.8473438281
Atomization energy at 298.15 K (kcal/mol): -1549.3630191211
Atomization enthalpy at 298.15 K (kcal/mol): -1557.066947114
Atomization free energy at 298.15 K (kcal/mol): -1445.9721262451