Molecule SMILES: ON=C1CN2CC2C1=O
Rotational constants A, B, C (GHz): 3.13959, 1.45281, 1.10649
Dipole moment mu (Debye): 2.1892
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1056.4836
Zero-point vibrational energy (Hartree): 0.112831
Internal energy at 0 K (Hartree): -453.887512
Internal energy at 298.15 K (Hartree): -453.87998
Enthalpy at 298.15 K (Hartree): -453.879036
Free energy at 298.15 K (Hartree): -453.919742
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1477.867781206
Atomization energy at 298.15 K (kcal/mol): -1486.472812123
Atomization enthalpy at 298.15 K (kcal/mol): -1494.769736121
Atomization free energy at 298.15 K (kcal/mol): -1374.707184133