Molecule SMILES: CC1(CO)CC2(CC2)O1
Rotational constants A, B, C (GHz): 3.02435, 1.16244, 1.0314
Dipole moment mu (Debye): 2.2996
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1263.1495
Zero-point vibrational energy (Hartree): 0.180839
Internal energy at 0 K (Hartree): -424.198872
Internal energy at 298.15 K (Hartree): -424.189613
Enthalpy at 298.15 K (Hartree): -424.188669
Free energy at 298.15 K (Hartree): -424.232873
Heat capacity at 298.15 K (cal/mol K): 35.782
Atomization energy at 0 K (kcal/mol): -1969.7720863061
Atomization energy at 298.15 K (kcal/mol): -1982.625980662
Atomization enthalpy at 298.15 K (kcal/mol): -1994.48088069
Atomization free energy at 298.15 K (kcal/mol): -1828.226136194