Molecule SMILES: CC12CCC(C)(N1)C2=O
Rotational constants A, B, C (GHz): 2.43153, 1.61935, 1.36064
Dipole moment mu (Debye): 3.1787
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1070.6054
Zero-point vibrational energy (Hartree): 0.170507
Internal energy at 0 K (Hartree): -403.155508
Internal energy at 298.15 K (Hartree): -403.146652
Enthalpy at 298.15 K (Hartree): -403.145708
Free energy at 298.15 K (Hartree): -403.188467
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1930.6324674491
Atomization energy at 298.15 K (kcal/mol): -1942.8506951881
Atomization enthalpy at 298.15 K (kcal/mol): -1954.112599211
Atomization free energy at 298.15 K (kcal/mol): -1795.0660505981