Molecule SMILES: CN1CC(O)C=CC1=O
Rotational constants A, B, C (GHz): 2.57082, 1.50466, 1.09412
Dipole moment mu (Debye): 2.4773
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1123.9581
Zero-point vibrational energy (Hartree): 0.148623
Internal energy at 0 K (Hartree): -439.124846
Internal energy at 298.15 K (Hartree): -439.116154
Enthalpy at 298.15 K (Hartree): -439.11521
Free energy at 298.15 K (Hartree): -439.158279
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1775.058553642
Atomization energy at 298.15 K (kcal/mol): -1785.60195986
Atomization enthalpy at 298.15 K (kcal/mol): -1795.677871873
Atomization free energy at 298.15 K (kcal/mol): -1652.904514157