Molecule SMILES: CC1OCC11CN1C=O
Rotational constants A, B, C (GHz): 3.7044, 1.03736, 0.91348
Dipole moment mu (Debye): 2.1717
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1292.2735
Zero-point vibrational energy (Hartree): 0.145918
Internal energy at 0 K (Hartree): -439.056644
Internal energy at 298.15 K (Hartree): -439.047769
Enthalpy at 298.15 K (Hartree): -439.046824
Free energy at 298.15 K (Hartree): -439.09074
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1732.2611848241
Atomization energy at 298.15 K (kcal/mol): -1742.689756895
Atomization enthalpy at 298.15 K (kcal/mol): -1752.765041399
Atomization free energy at 298.15 K (kcal/mol): -1610.5231838061