Molecule SMILES: C1CC1(CCC(=O)N)O
Rotational constants A, B, C (GHz): 3.7193, 0.77144, 0.69872
Dipole moment mu (Debye): 3.0989
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1633.6905
Zero-point vibrational energy (Hartree): 0.168312
Internal energy at 0 K (Hartree): -440.305022
Internal energy at 298.15 K (Hartree): -440.294381
Enthalpy at 298.15 K (Hartree): -440.293437
Free energy at 298.15 K (Hartree): -440.342191
Heat capacity at 298.15 K (cal/mol K): 37.728
Atomization energy at 0 K (kcal/mol): -1887.7779953121
Atomization energy at 298.15 K (kcal/mol): -1898.875491977
Atomization enthalpy at 298.15 K (kcal/mol): -1910.137396
Atomization free energy at 298.15 K (kcal/mol): -1754.5973676791