Molecule SMILES: O=CCC12CC3C1CN23
Rotational constants A, B, C (GHz): 3.84691, 1.14831, 1.04295
Dipole moment mu (Debye): 3.2987
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1172.0153
Zero-point vibrational energy (Hartree): 0.146929
Internal energy at 0 K (Hartree): -401.857239
Internal energy at 298.15 K (Hartree): -401.849454
Enthalpy at 298.15 K (Hartree): -401.84851
Free energy at 298.15 K (Hartree): -401.890485
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1743.8086054421
Atomization energy at 298.15 K (kcal/mol): -1754.9217898321
Atomization enthalpy at 298.15 K (kcal/mol): -1764.997701845
Atomization free energy at 298.15 K (kcal/mol): -1621.7932454461