Molecule SMILES: CC1C2C3C(N13)C2(C)O
Rotational constants A, B, C (GHz): 2.65411, 1.77018, 1.35576
Dipole moment mu (Debye): 2.9832
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1023.3236
Zero-point vibrational energy (Hartree): 0.170082
Internal energy at 0 K (Hartree): -403.084289
Internal energy at 298.15 K (Hartree): -403.075888
Enthalpy at 298.15 K (Hartree): -403.074944
Free energy at 298.15 K (Hartree): -403.11644
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -1885.9419039781
Atomization energy at 298.15 K (kcal/mol): -1898.4456483121
Atomization enthalpy at 298.15 K (kcal/mol): -1909.707552335
Atomization free energy at 298.15 K (kcal/mol): -1749.8684598551