Molecule SMILES: O=CCC12CNC1CO2
Rotational constants A, B, C (GHz): 3.42013, 1.13924, 0.9867
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1212.2967
Zero-point vibrational energy (Hartree): 0.146826
Internal energy at 0 K (Hartree): -439.039037
Internal energy at 298.15 K (Hartree): -439.030573
Enthalpy at 298.15 K (Hartree): -439.029629
Free energy at 298.15 K (Hartree): -439.073422
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1721.2126338611
Atomization energy at 298.15 K (kcal/mol): -1731.899112131
Atomization enthalpy at 298.15 K (kcal/mol): -1741.975024144
Atomization free energy at 298.15 K (kcal/mol): -1599.655982944