Molecule SMILES: C1CC1CN=COC=O
Rotational constants A, B, C (GHz): 6.71797, 0.61518, 0.58083
Dipole moment mu (Debye): 4.3902
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1853.7598
Zero-point vibrational energy (Hartree): 0.146011
Internal energy at 0 K (Hartree): -439.087923
Internal energy at 298.15 K (Hartree): -439.078571
Enthalpy at 298.15 K (Hartree): -439.077627
Free energy at 298.15 K (Hartree): -439.123348
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1751.889038835
Atomization energy at 298.15 K (kcal/mol): -1762.018289113
Atomization enthalpy at 298.15 K (kcal/mol): -1772.094201126
Atomization free energy at 298.15 K (kcal/mol): -1630.984997278