Molecule SMILES: CN=C1OC(C)C=C1C
Rotational constants A, B, C (GHz): 2.143, 1.4948, 0.93917
Dipole moment mu (Debye): 2.5418
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1308.1589
Zero-point vibrational energy (Hartree): 0.169503
Internal energy at 0 K (Hartree): -403.188387
Internal energy at 298.15 K (Hartree): -403.178552
Enthalpy at 298.15 K (Hartree): -403.177608
Free energy at 298.15 K (Hartree): -403.22382
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1951.26433586
Atomization energy at 298.15 K (kcal/mol): -1962.868232288
Atomization enthalpy at 298.15 K (kcal/mol): -1974.130136311
Atomization free energy at 298.15 K (kcal/mol): -1817.250376275