Molecule SMILES: CC(=O)CN=C1CCO1
Rotational constants A, B, C (GHz): 4.14305, 0.91668, 0.86667
Dipole moment mu (Debye): 1.9171
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1408.3667
Zero-point vibrational energy (Hartree): 0.145577
Internal energy at 0 K (Hartree): -439.097966
Internal energy at 298.15 K (Hartree): -439.088594
Enthalpy at 298.15 K (Hartree): -439.087649
Free energy at 298.15 K (Hartree): -439.133461
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1758.191111722
Atomization energy at 298.15 K (kcal/mol): -1768.3078118201
Atomization enthalpy at 298.15 K (kcal/mol): -1778.383096324
Atomization free energy at 298.15 K (kcal/mol): -1637.3309957951