Molecule SMILES: CC(C=O)N1C2CCC12
Rotational constants A, B, C (GHz): 2.86763, 1.18887, 1.02803
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1240.1301
Zero-point vibrational energy (Hartree): 0.169407
Internal energy at 0 K (Hartree): -403.108018
Internal energy at 298.15 K (Hartree): -403.098985
Enthalpy at 298.15 K (Hartree): -403.098041
Free energy at 298.15 K (Hartree): -403.142719
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1900.832065039
Atomization energy at 298.15 K (kcal/mol): -1912.9392236851
Atomization enthalpy at 298.15 K (kcal/mol): -1924.201127708
Atomization free energy at 298.15 K (kcal/mol): -1766.358768866