Molecule SMILES: O=CC1C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.16724, 1.67442, 1.50875
Dipole moment mu (Debye): 1.9673
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 909.3062
Zero-point vibrational energy (Hartree): 0.123609
Internal energy at 0 K (Hartree): -400.620546
Internal energy at 298.15 K (Hartree): -400.613405
Enthalpy at 298.15 K (Hartree): -400.612461
Free energy at 298.15 K (Hartree): -400.652588
Heat capacity at 298.15 K (cal/mol K): 27.441
Atomization energy at 0 K (kcal/mol): -1595.624237619
Atomization energy at 298.15 K (kcal/mol): -1605.3644323171
Atomization enthalpy at 298.15 K (kcal/mol): -1614.25435232
Atomization free energy at 298.15 K (kcal/mol): -1486.224318559