Molecule SMILES: CC(C1CCC1)C(N)=O
Rotational constants A, B, C (GHz): 2.62337, 1.09325, 0.91161
Dipole moment mu (Debye): 3.297
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1382.4798
Zero-point vibrational energy (Hartree): 0.193653
Internal energy at 0 K (Hartree): -404.381859
Internal energy at 298.15 K (Hartree): -404.371559
Enthalpy at 298.15 K (Hartree): -404.370614
Free energy at 298.15 K (Hartree): -404.418249
Heat capacity at 298.15 K (cal/mol K): 37.194
Atomization energy at 0 K (kcal/mol): -2072.3271371941
Atomization energy at 298.15 K (kcal/mol): -2085.4163474251
Atomization enthalpy at 298.15 K (kcal/mol): -2097.863615949
Atomization free energy at 298.15 K (kcal/mol): -1925.5427419501