Molecule SMILES: O=C1CN2CC=CCC12
Rotational constants A, B, C (GHz): 2.86589, 1.5997, 1.27358
Dipole moment mu (Debye): 2.5159
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1020.8632
Zero-point vibrational energy (Hartree): 0.148892
Internal energy at 0 K (Hartree): -401.946695
Internal energy at 298.15 K (Hartree): -401.939147
Enthalpy at 298.15 K (Hartree): -401.938203
Free energy at 298.15 K (Hartree): -401.979086
Heat capacity at 298.15 K (cal/mol K): 29.252
Atomization energy at 0 K (kcal/mol): -1799.943050546
Atomization energy at 298.15 K (kcal/mol): -1811.2049545691
Atomization enthalpy at 298.15 K (kcal/mol): -1821.280866582
Atomization free energy at 298.15 K (kcal/mol): -1677.391170355