Molecule SMILES: CC(=O)N1CCC1CO
Rotational constants A, B, C (GHz): 2.05431, 1.58742, 0.94581
Dipole moment mu (Debye): 5.2694
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1257.3039
Zero-point vibrational energy (Hartree): 0.170458
Internal energy at 0 K (Hartree): -440.309437
Internal energy at 298.15 K (Hartree): -440.299855
Enthalpy at 298.15 K (Hartree): -440.298911
Free energy at 298.15 K (Hartree): -440.344677
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1890.548447547
Atomization energy at 298.15 K (kcal/mol): -1902.310476243
Atomization enthalpy at 298.15 K (kcal/mol): -1913.572380266
Atomization free energy at 298.15 K (kcal/mol): -1756.157355053