Molecule SMILES: CC12CC1CC2C(N)=O
Rotational constants A, B, C (GHz): 2.58603, 1.41076, 1.11879
Dipole moment mu (Debye): 3.2729
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1164.128
Zero-point vibrational energy (Hartree): 0.170133
Internal energy at 0 K (Hartree): -403.16135
Internal energy at 298.15 K (Hartree): -403.151793
Enthalpy at 298.15 K (Hartree): -403.150849
Free energy at 298.15 K (Hartree): -403.196963
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1934.2983750271
Atomization energy at 298.15 K (kcal/mol): -1946.0767189571
Atomization enthalpy at 298.15 K (kcal/mol): -1957.33862298
Atomization free energy at 298.15 K (kcal/mol): -1800.3973670621