Molecule SMILES: CC12CCC1C2O
Rotational constants A, B, C (GHz): 3.52347, 2.80587, 2.13625
Dipole moment mu (Debye): 1.2943
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 703.03
Zero-point vibrational energy (Hartree): 0.148316
Internal energy at 0 K (Hartree): -309.68974
Internal energy at 298.15 K (Hartree): -309.682658
Enthalpy at 298.15 K (Hartree): -309.681713
Free energy at 298.15 K (Hartree): -309.720174
Heat capacity at 298.15 K (cal/mol K): 27.207
Atomization energy at 0 K (kcal/mol): -1595.001748691
Atomization energy at 298.15 K (kcal/mol): -1605.6668916551
Atomization enthalpy at 298.15 K (kcal/mol): -1615.150435172
Atomization free energy at 298.15 K (kcal/mol): -1483.09869623