Molecule SMILES: CC12CC1C1=CCOC21
Rotational constants A, B, C (GHz): 3.48334, 1.4641, 1.21107
Dipole moment mu (Debye): 1.4121
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1075.4692
Zero-point vibrational energy (Hartree): 0.159757
Internal energy at 0 K (Hartree): -385.836597
Internal energy at 298.15 K (Hartree): -385.828927
Enthalpy at 298.15 K (Hartree): -385.827983
Free energy at 298.15 K (Hartree): -385.868411
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1879.459736008
Atomization energy at 298.15 K (kcal/mol): -1891.5342641861
Atomization enthalpy at 298.15 K (kcal/mol): -1902.203172204
Atomization free energy at 298.15 K (kcal/mol): -1750.1684091571