Molecule SMILES: O=CC1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.90535, 2.04307, 1.69892
Dipole moment mu (Debye): 2.9709
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 782.1881
Zero-point vibrational energy (Hartree): 0.117946
Internal energy at 0 K (Hartree): -362.56168
Internal energy at 298.15 K (Hartree): -362.554908
Enthalpy at 298.15 K (Hartree): -362.553964
Free energy at 298.15 K (Hartree): -362.593026
Heat capacity at 298.15 K (cal/mol K): 25.485
Atomization energy at 0 K (kcal/mol): -1462.5333437731
Atomization energy at 298.15 K (kcal/mol): -1471.6159090391
Atomization enthalpy at 298.15 K (kcal/mol): -1479.913460546
Atomization free energy at 298.15 K (kcal/mol): -1361.8237968541