Molecule SMILES: CC1(C)OCC=CC1O
Rotational constants A, B, C (GHz): 2.11163, 1.76905, 1.34611
Dipole moment mu (Debye): 1.8085
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1075.2946
Zero-point vibrational energy (Hartree): 0.181683
Internal energy at 0 K (Hartree): -424.235928
Internal energy at 298.15 K (Hartree): -424.226779
Enthalpy at 298.15 K (Hartree): -424.225835
Free energy at 298.15 K (Hartree): -424.268928
Heat capacity at 298.15 K (cal/mol K): 36.016
Atomization energy at 0 K (kcal/mol): -1993.0250598101
Atomization energy at 298.15 K (kcal/mol): -2005.9479801561
Atomization enthalpy at 298.15 K (kcal/mol): -2017.802880184
Atomization free energy at 298.15 K (kcal/mol): -1850.850973189