Molecule SMILES: C1CC2C3OC3C2C1
Rotational constants A, B, C (GHz): 3.95257, 2.09466, 1.79087
Dipole moment mu (Debye): 1.7084
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 798.4064
Zero-point vibrational energy (Hartree): 0.156549
Internal energy at 0 K (Hartree): -347.776999
Internal energy at 298.15 K (Hartree): -347.770785
Enthalpy at 298.15 K (Hartree): -347.769841
Free energy at 298.15 K (Hartree): -347.807133
Heat capacity at 298.15 K (cal/mol K): 25.532
Atomization energy at 0 K (kcal/mol): -1745.909505574
Atomization energy at 298.15 K (kcal/mol): -1758.008506603
Atomization enthalpy at 298.15 K (kcal/mol): -1768.085046125
Atomization free energy at 298.15 K (kcal/mol): -1624.6910820081