Molecule SMILES: O=CC1C2C3CCC3N12
Rotational constants A, B, C (GHz): 2.54469, 1.83558, 1.42891
Dipole moment mu (Debye): 2.6881
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 961.9827
Zero-point vibrational energy (Hartree): 0.147791
Internal energy at 0 K (Hartree): -401.866922
Internal energy at 298.15 K (Hartree): -401.85945
Enthalpy at 298.15 K (Hartree): -401.858506
Free energy at 298.15 K (Hartree): -401.898894
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1749.8847750891
Atomization energy at 298.15 K (kcal/mol): -1761.1943697961
Atomization enthalpy at 298.15 K (kcal/mol): -1771.270281809
Atomization free energy at 298.15 K (kcal/mol): -1627.069968627