Molecule SMILES: ON=C1CN2CC12C=O
Rotational constants A, B, C (GHz): 3.20078, 1.20235, 0.9521
Dipole moment mu (Debye): 3.0552
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1183.8052
Zero-point vibrational energy (Hartree): 0.110845
Internal energy at 0 K (Hartree): -453.85499
Internal energy at 298.15 K (Hartree): -453.846759
Enthalpy at 298.15 K (Hartree): -453.845815
Free energy at 298.15 K (Hartree): -453.888063
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1457.459933508
Atomization energy at 298.15 K (kcal/mol): -1465.626335634
Atomization enthalpy at 298.15 K (kcal/mol): -1473.923259632
Atomization free energy at 298.15 K (kcal/mol): -1354.828326522