Molecule SMILES: O=CC1C2CC3CC3N12
Rotational constants A, B, C (GHz): 2.95684, 1.40141, 1.25736
Dipole moment mu (Debye): 3.4988
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1056.6751
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -401.902902
Internal energy at 298.15 K (Hartree): -401.895484
Enthalpy at 298.15 K (Hartree): -401.89454
Free energy at 298.15 K (Hartree): -401.935095
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1772.4625489091
Atomization energy at 298.15 K (kcal/mol): -1783.806029102
Atomization enthalpy at 298.15 K (kcal/mol): -1793.881941115
Atomization free energy at 298.15 K (kcal/mol): -1649.786421936