Molecule SMILES: CCC(=O)C(=N)N1CC1
Rotational constants A, B, C (GHz): 3.65607, 1.01845, 0.8257
Dipole moment mu (Debye): 2.0994
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1417.0478
Zero-point vibrational energy (Hartree): 0.157656
Internal energy at 0 K (Hartree): -419.201954
Internal energy at 298.15 K (Hartree): -419.19228
Enthalpy at 298.15 K (Hartree): -419.191336
Free energy at 298.15 K (Hartree): -419.23748
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1811.173579119
Atomization energy at 298.15 K (kcal/mol): -1821.989324243
Atomization enthalpy at 298.15 K (kcal/mol): -1832.658232261
Atomization free energy at 298.15 K (kcal/mol): -1683.595351838