Molecule SMILES: CC1=CCC(=O)N1
Rotational constants A, B, C (GHz): 6.10021, 2.12547, 1.6076
Dipole moment mu (Debye): 3.6461
Isotropic polarizability alpha (Bohr^3): 60
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 747.8167
Zero-point vibrational energy (Hartree): 0.11381
Internal energy at 0 K (Hartree): -324.634527
Internal energy at 298.15 K (Hartree): -324.627867
Enthalpy at 298.15 K (Hartree): -324.626923
Free energy at 298.15 K (Hartree): -324.664897
Heat capacity at 298.15 K (cal/mol K): 24.669
Atomization energy at 0 K (kcal/mol): -1412.093542844
Atomization energy at 298.15 K (kcal/mol): -1420.357208865
Atomization enthalpy at 298.15 K (kcal/mol): -1428.062391876
Atomization free energy at 298.15 K (kcal/mol): -1319.8986655461