Molecule SMILES: O=CC12C3CN1CCC23
Rotational constants A, B, C (GHz): 3.09126, 1.46454, 1.39501
Dipole moment mu (Debye): 3.0992
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1005.7402
Zero-point vibrational energy (Hartree): 0.149446
Internal energy at 0 K (Hartree): -401.921844
Internal energy at 298.15 K (Hartree): -401.914611
Enthalpy at 298.15 K (Hartree): -401.913667
Free energy at 298.15 K (Hartree): -401.953546
Heat capacity at 298.15 K (cal/mol K): 28.409
Atomization energy at 0 K (kcal/mol): -1784.3488243871
Atomization energy at 298.15 K (kcal/mol): -1795.8083937451
Atomization enthalpy at 298.15 K (kcal/mol): -1805.884305758
Atomization free energy at 298.15 K (kcal/mol): -1661.364590495