Molecule SMILES: CC(=O)C1CC2NC12C
Rotational constants A, B, C (GHz): 2.43303, 1.44333, 1.16551
Dipole moment mu (Debye): 3.3031
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1153.3199
Zero-point vibrational energy (Hartree): 0.169535
Internal energy at 0 K (Hartree): -403.12961
Internal energy at 298.15 K (Hartree): -403.120392
Enthalpy at 298.15 K (Hartree): -403.119448
Free energy at 298.15 K (Hartree): -403.16401
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1914.3812393671
Atomization energy at 298.15 K (kcal/mol): -1926.372308848
Atomization enthalpy at 298.15 K (kcal/mol): -1937.634212871
Atomization free energy at 298.15 K (kcal/mol): -1779.7190629851