Molecule SMILES: CC(CC(N)=O)N1CC1
Rotational constants A, B, C (GHz): 2.89063, 1.02435, 0.83403
Dipole moment mu (Debye): 4.7962
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1420.79
Zero-point vibrational energy (Hartree): 0.182023
Internal energy at 0 K (Hartree): -420.413977
Internal energy at 298.15 K (Hartree): -420.404143
Enthalpy at 298.15 K (Hartree): -420.403199
Free energy at 298.15 K (Hartree): -420.449586
Heat capacity at 298.15 K (cal/mol K): 36.442
Atomization energy at 0 K (kcal/mol): -1943.877299912
Atomization energy at 298.15 K (kcal/mol): -1956.369749084
Atomization enthalpy at 298.15 K (kcal/mol): -1968.224649112
Atomization free energy at 298.15 K (kcal/mol): -1802.9801941061