Molecule SMILES: CN1CC=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.37919, 1.81875, 1.04413
Dipole moment mu (Debye): 6.5322
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1093.1415
Zero-point vibrational energy (Hartree): 0.124791
Internal energy at 0 K (Hartree): -437.939003
Internal energy at 298.15 K (Hartree): -437.930774
Enthalpy at 298.15 K (Hartree): -437.92983
Free energy at 298.15 K (Hartree): -437.972248
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1658.7830184691
Atomization energy at 298.15 K (kcal/mol): -1667.839855866
Atomization enthalpy at 298.15 K (kcal/mol): -1676.729775869
Atomization free energy at 298.15 K (kcal/mol): -1549.881969064