Molecule SMILES: CC1C2CC3C(N23)C1=O
Rotational constants A, B, C (GHz): 2.6644, 1.86809, 1.37012
Dipole moment mu (Debye): 2.5018
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 971.6571
Zero-point vibrational energy (Hartree): 0.149191
Internal energy at 0 K (Hartree): -401.94014
Internal energy at 298.15 K (Hartree): -401.932817
Enthalpy at 298.15 K (Hartree): -401.931873
Free energy at 298.15 K (Hartree): -401.971751
Heat capacity at 298.15 K (cal/mol K): 29.005
Atomization energy at 0 K (kcal/mol): -1795.8297290511
Atomization energy at 298.15 K (kcal/mol): -1807.2328225991
Atomization enthalpy at 298.15 K (kcal/mol): -1817.308734612
Atomization free energy at 298.15 K (kcal/mol): -1672.7883918401