Molecule SMILES: CC1C2CC1OCO2
Rotational constants A, B, C (GHz): 3.8379, 1.93441, 1.73722
Dipole moment mu (Debye): 1.6002
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 834.1901
Zero-point vibrational energy (Hartree): 0.155575
Internal energy at 0 K (Hartree): -384.915691
Internal energy at 298.15 K (Hartree): -384.908868
Enthalpy at 298.15 K (Hartree): -384.907923
Free energy at 298.15 K (Hartree): -384.946277
Heat capacity at 298.15 K (cal/mol K): 27.213
Atomization energy at 0 K (kcal/mol): -1696.264131039
Atomization energy at 298.15 K (kcal/mol): -1707.980351578
Atomization enthalpy at 298.15 K (kcal/mol): -1718.056263591
Atomization free energy at 298.15 K (kcal/mol): -1575.0733178691