Molecule SMILES: C1CC2(C1)CC1OC1C2
Rotational constants A, B, C (GHz): 3.55387, 1.28502, 1.25702
Dipole moment mu (Debye): 1.7539
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1108.149
Zero-point vibrational energy (Hartree): 0.184367
Internal energy at 0 K (Hartree): -387.077558
Internal energy at 298.15 K (Hartree): -387.069968
Enthalpy at 298.15 K (Hartree): -387.069024
Free energy at 298.15 K (Hartree): -387.109488
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -2030.3223122431
Atomization energy at 298.15 K (kcal/mol): -2044.2241466291
Atomization enthalpy at 298.15 K (kcal/mol): -2056.079046657
Atomization free energy at 298.15 K (kcal/mol): -1887.7328146641