Molecule SMILES: O=CC1C2CN1C2
Rotational constants A, B, C (GHz): 6.54334, 2.22575, 2.08332
Dipole moment mu (Debye): 3.4696
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 650.4818
Zero-point vibrational energy (Hartree): 0.114175
Internal energy at 0 K (Hartree): -324.491475
Internal energy at 298.15 K (Hartree): -324.485684
Enthalpy at 298.15 K (Hartree): -324.484739
Free energy at 298.15 K (Hartree): -324.521158
Heat capacity at 298.15 K (cal/mol K): 21.662
Atomization energy at 0 K (kcal/mol): -1322.327125376
Atomization energy at 298.15 K (kcal/mol): -1331.136096718
Atomization enthalpy at 298.15 K (kcal/mol): -1338.84065222
Atomization free energy at 298.15 K (kcal/mol): -1229.701149395