Molecule SMILES: OC1C2C3CC1C23C=O
Rotational constants A, B, C (GHz): 3.50517, 1.23722, 1.1672
Dipole moment mu (Debye): 2.38
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1090.4318
Zero-point vibrational energy (Hartree): 0.13608
Internal energy at 0 K (Hartree): -421.787421
Internal energy at 298.15 K (Hartree): -421.779733
Enthalpy at 298.15 K (Hartree): -421.778789
Free energy at 298.15 K (Hartree): -421.819754
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1712.2681205751
Atomization energy at 298.15 K (kcal/mol): -1722.5536205941
Atomization enthalpy at 298.15 K (kcal/mol): -1732.036536602
Atomization free energy at 298.15 K (kcal/mol): -1596.4174089951