Molecule SMILES: C1C2CC3OC1C1C2C31
Rotational constants A, B, C (GHz): 2.3836, 2.37174, 2.35212
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 799.8623
Zero-point vibrational energy (Hartree): 0.165023
Internal energy at 0 K (Hartree): -385.909383
Internal energy at 298.15 K (Hartree): -385.903946
Enthalpy at 298.15 K (Hartree): -385.903002
Free energy at 298.15 K (Hartree): -385.938738
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1925.133606082
Atomization energy at 298.15 K (kcal/mol): -1938.6093618571
Atomization enthalpy at 298.15 K (kcal/mol): -1949.278269875
Atomization free energy at 298.15 K (kcal/mol): -1794.2992346