Molecule SMILES: CC1CCCN(C)C1=O
Rotational constants A, B, C (GHz): 2.11163, 1.69103, 1.00101
Dipole moment mu (Debye): 3.5099
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1243.2376
Zero-point vibrational energy (Hartree): 0.195703
Internal energy at 0 K (Hartree): -404.406996
Internal energy at 298.15 K (Hartree): -404.397663
Enthalpy at 298.15 K (Hartree): -404.396719
Free energy at 298.15 K (Hartree): -404.441121
Heat capacity at 298.15 K (cal/mol K): 34.97
Atomization energy at 0 K (kcal/mol): -2088.100830927
Atomization energy at 298.15 K (kcal/mol): -2101.7968423611
Atomization enthalpy at 298.15 K (kcal/mol): -2114.244738394
Atomization free energy at 298.15 K (kcal/mol): -1939.8951277981