Molecule SMILES: CC(C=O)N1CC1
Rotational constants A, B, C (GHz): 4.56297, 1.90763, 1.46718
Dipole moment mu (Debye): 2.574
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 837.1625
Zero-point vibrational energy (Hartree): 0.134829
Internal energy at 0 K (Hartree): -325.752244
Internal energy at 298.15 K (Hartree): -325.744499
Enthalpy at 298.15 K (Hartree): -325.743555
Free energy at 298.15 K (Hartree): -325.784676
Heat capacity at 298.15 K (cal/mol K): 27.104
Atomization energy at 0 K (kcal/mol): -1485.6193998831
Atomization energy at 298.15 K (kcal/mol): -1494.979324127
Atomization enthalpy at 298.15 K (kcal/mol): -1503.870499148
Atomization free energy at 298.15 K (kcal/mol): -1381.347484371