Molecule SMILES: CC(C=O)N1CC1C
Rotational constants A, B, C (GHz): 2.84583, 1.61731, 1.1627
Dipole moment mu (Debye): 2.5597
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1072.8814
Zero-point vibrational energy (Hartree): 0.162703
Internal energy at 0 K (Hartree): -365.042988
Internal energy at 298.15 K (Hartree): -365.033753
Enthalpy at 298.15 K (Hartree): -365.032809
Free energy at 298.15 K (Hartree): -365.077401
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1763.873205717
Atomization energy at 298.15 K (kcal/mol): -1774.964427292
Atomization enthalpy at 298.15 K (kcal/mol): -1785.633962819
Atomization free energy at 298.15 K (kcal/mol): -1638.346305357