Molecule SMILES: CC1CC1(OC=N)C=O
Rotational constants A, B, C (GHz): 2.0893, 1.3182, 0.93366
Dipole moment mu (Debye): 2.0781
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1288.4446
Zero-point vibrational energy (Hartree): 0.144557
Internal energy at 0 K (Hartree): -439.08009
Internal energy at 298.15 K (Hartree): -439.070453
Enthalpy at 298.15 K (Hartree): -439.069509
Free energy at 298.15 K (Hartree): -439.115095
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -1746.9737608381
Atomization energy at 298.15 K (kcal/mol): -1756.924171051
Atomization enthalpy at 298.15 K (kcal/mol): -1767.000083064
Atomization free energy at 298.15 K (kcal/mol): -1625.806165501