Molecule SMILES: CN1C2C3(O)CC3C12C
Rotational constants A, B, C (GHz): 2.38806, 1.54853, 1.25235
Dipole moment mu (Debye): 1.2839
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1111.8115
Zero-point vibrational energy (Hartree): 0.168348
Internal energy at 0 K (Hartree): -403.047112
Internal energy at 298.15 K (Hartree): -403.037996
Enthalpy at 298.15 K (Hartree): -403.037051
Free energy at 298.15 K (Hartree): -403.080182
Heat capacity at 298.15 K (cal/mol K): 35.547
Atomization energy at 0 K (kcal/mol): -1862.6130018851
Atomization energy at 298.15 K (kcal/mol): -1874.6680772841
Atomization enthalpy at 298.15 K (kcal/mol): -1885.929353798
Atomization free energy at 298.15 K (kcal/mol): -1727.116238533