Molecule SMILES: CC12CCC(N1)C2=O
Rotational constants A, B, C (GHz): 2.70061, 2.46575, 1.84353
Dipole moment mu (Debye): 3.3056
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 806.4368
Zero-point vibrational energy (Hartree): 0.143293
Internal energy at 0 K (Hartree): -363.857909
Internal energy at 298.15 K (Hartree): -363.85079
Enthalpy at 298.15 K (Hartree): -363.849846
Free energy at 298.15 K (Hartree): -363.888922
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1648.0770874201
Atomization energy at 298.15 K (kcal/mol): -1658.7190125511
Atomization enthalpy at 298.15 K (kcal/mol): -1668.202556068
Atomization free energy at 298.15 K (kcal/mol): -1533.787618232