Molecule SMILES: CN=C1OC2CC12C=O
Rotational constants A, B, C (GHz): 3.34472, 1.18231, 0.95333
Dipole moment mu (Debye): 1.9842
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1222.5477
Zero-point vibrational energy (Hartree): 0.122285
Internal energy at 0 K (Hartree): -437.859399
Internal energy at 298.15 K (Hartree): -437.850787
Enthalpy at 298.15 K (Hartree): -437.849843
Free energy at 298.15 K (Hartree): -437.893156
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1608.830792033
Atomization energy at 298.15 K (kcal/mol): -1617.647293483
Atomization enthalpy at 298.15 K (kcal/mol): -1626.537213486
Atomization free energy at 298.15 K (kcal/mol): -1500.251027236