Molecule SMILES: CC1C2CC1N2CC=O
Rotational constants A, B, C (GHz): 5.10447, 0.81692, 0.79644
Dipole moment mu (Debye): 3.2806
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1493.809
Zero-point vibrational energy (Hartree): 0.169248
Internal energy at 0 K (Hartree): -403.074104
Internal energy at 298.15 K (Hartree): -403.065259
Enthalpy at 298.15 K (Hartree): -403.064314
Free energy at 298.15 K (Hartree): -403.108418
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1879.550724813
Atomization energy at 298.15 K (kcal/mol): -1891.7758551511
Atomization enthalpy at 298.15 K (kcal/mol): -1903.037131665
Atomization free energy at 298.15 K (kcal/mol): -1744.834582657