Molecule SMILES: CCC(=O)N1CC1
Rotational constants A, B, C (GHz): 6.11008, 1.72217, 1.43157
Dipole moment mu (Debye): 2.9458
Isotropic polarizability alpha (Bohr^3): 62.19
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 869.4085
Zero-point vibrational energy (Hartree): 0.135759
Internal energy at 0 K (Hartree): -325.781464
Internal energy at 298.15 K (Hartree): -325.773682
Enthalpy at 298.15 K (Hartree): -325.772737
Free energy at 298.15 K (Hartree): -325.814425
Heat capacity at 298.15 K (cal/mol K): 26.875
Atomization energy at 0 K (kcal/mol): -1503.9552128631
Atomization energy at 298.15 K (kcal/mol): -1513.291919274
Atomization enthalpy at 298.15 K (kcal/mol): -1522.182466786
Atomization free energy at 298.15 K (kcal/mol): -1400.0152496121