Molecule SMILES: O=CC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.76254, 1.67862, 1.56959
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 819.6491
Zero-point vibrational energy (Hartree): 0.118824
Internal energy at 0 K (Hartree): -362.561835
Internal energy at 298.15 K (Hartree): -362.55547
Enthalpy at 298.15 K (Hartree): -362.554526
Free energy at 298.15 K (Hartree): -362.592646
Heat capacity at 298.15 K (cal/mol K): 24.065
Atomization energy at 0 K (kcal/mol): -1462.630607668
Atomization energy at 298.15 K (kcal/mol): -1471.968569097
Atomization enthalpy at 298.15 K (kcal/mol): -1480.266120604
Atomization free energy at 298.15 K (kcal/mol): -1361.585343434