Molecule SMILES: N=C1OC2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.68887, 1.6692, 1.24125
Dipole moment mu (Debye): 3.3017
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 998.7945
Zero-point vibrational energy (Hartree): 0.125058
Internal energy at 0 K (Hartree): -437.882508
Internal energy at 298.15 K (Hartree): -437.875133
Enthalpy at 298.15 K (Hartree): -437.874189
Free energy at 298.15 K (Hartree): -437.914819
Heat capacity at 298.15 K (cal/mol K): 28.108
Atomization energy at 0 K (kcal/mol): -1623.331897514
Atomization energy at 298.15 K (kcal/mol): -1632.9246275971
Atomization enthalpy at 298.15 K (kcal/mol): -1641.8145476
Atomization free energy at 298.15 K (kcal/mol): -1513.8447547031