Molecule SMILES: CC1CN=C(C1)OC=O
Rotational constants A, B, C (GHz): 5.62463, 0.79974, 0.72328
Dipole moment mu (Debye): 4.1385
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1540.7877
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -439.133993
Internal energy at 298.15 K (Hartree): -439.125082
Enthalpy at 298.15 K (Hartree): -439.124138
Free energy at 298.15 K (Hartree): -439.168682
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1780.798378465
Atomization energy at 298.15 K (kcal/mol): -1791.2043602121
Atomization enthalpy at 298.15 K (kcal/mol): -1801.280272225
Atomization free energy at 298.15 K (kcal/mol): -1659.432490284