Molecule SMILES: CC1NC1C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.58761, 0.84849, 0.77449
Dipole moment mu (Debye): 3.9801
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1477.4397
Zero-point vibrational energy (Hartree): 0.159471
Internal energy at 0 K (Hartree): -419.206315
Internal energy at 298.15 K (Hartree): -419.197359
Enthalpy at 298.15 K (Hartree): -419.196414
Free energy at 298.15 K (Hartree): -419.240893
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1813.9101458681
Atomization energy at 298.15 K (kcal/mol): -1825.1764424541
Atomization enthalpy at 298.15 K (kcal/mol): -1835.844722963
Atomization free energy at 298.15 K (kcal/mol): -1685.7370400551