Molecule SMILES: O=CC1CC2C3CC3N12
Rotational constants A, B, C (GHz): 3.00178, 1.56945, 1.35871
Dipole moment mu (Debye): 1.7851
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 989.8653
Zero-point vibrational energy (Hartree): 0.14785
Internal energy at 0 K (Hartree): -401.876806
Internal energy at 298.15 K (Hartree): -401.8694
Enthalpy at 298.15 K (Hartree): -401.868456
Free energy at 298.15 K (Hartree): -401.908797
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1756.0870740451
Atomization energy at 298.15 K (kcal/mol): -1767.4380843461
Atomization enthalpy at 298.15 K (kcal/mol): -1777.513996359
Atomization free energy at 298.15 K (kcal/mol): -1633.284190254