Molecule SMILES: CC1C2CC3C(C2O)N13
Rotational constants A, B, C (GHz): 2.58451, 1.74717, 1.50543
Dipole moment mu (Debye): 2.7578
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 985.8873
Zero-point vibrational energy (Hartree): 0.17361
Internal energy at 0 K (Hartree): -403.14476
Internal energy at 298.15 K (Hartree): -403.137314
Enthalpy at 298.15 K (Hartree): -403.13637
Free energy at 298.15 K (Hartree): -403.176114
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1923.8880007171
Atomization energy at 298.15 K (kcal/mol): -1936.9910161461
Atomization enthalpy at 298.15 K (kcal/mol): -1948.252920169
Atomization free energy at 298.15 K (kcal/mol): -1787.3144319211