Molecule SMILES: N=C1NC2CC12OC=O
Rotational constants A, B, C (GHz): 3.16654, 1.2613, 0.98766
Dipole moment mu (Debye): 4.9172
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1150.7105
Zero-point vibrational energy (Hartree): 0.111405
Internal energy at 0 K (Hartree): -453.912895
Internal energy at 298.15 K (Hartree): -453.904773
Enthalpy at 298.15 K (Hartree): -453.903829
Free energy at 298.15 K (Hartree): -453.946365
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1493.795842153
Atomization energy at 298.15 K (kcal/mol): -1502.03064276
Atomization enthalpy at 298.15 K (kcal/mol): -1510.327566758
Atomization free energy at 298.15 K (kcal/mol): -1391.41335624