Molecule SMILES: C1CC1N(C=O)C2CC2
Rotational constants A, B, C (GHz): 1.86063, 1.64013, 0.9783
Dipole moment mu (Debye): 3.7954
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1249.8045
Zero-point vibrational energy (Hartree): 0.171085
Internal energy at 0 K (Hartree): -403.133725
Internal energy at 298.15 K (Hartree): -403.124802
Enthalpy at 298.15 K (Hartree): -403.123857
Free energy at 298.15 K (Hartree): -403.16901
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1916.9634389021
Atomization energy at 298.15 K (kcal/mol): -1929.139623538
Atomization enthalpy at 298.15 K (kcal/mol): -1940.400900052
Atomization free energy at 298.15 K (kcal/mol): -1782.856607985