Molecule SMILES: CC1=C(C)C2CC2OC1
Rotational constants A, B, C (GHz): 2.34694, 1.65469, 1.09754
Dipole moment mu (Debye): 1.3016
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1172.1119
Zero-point vibrational energy (Hartree): 0.182438
Internal energy at 0 K (Hartree): -387.087174
Internal energy at 298.15 K (Hartree): -387.078237
Enthalpy at 298.15 K (Hartree): -387.077293
Free energy at 298.15 K (Hartree): -387.120502
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -2036.3564387871
Atomization energy at 298.15 K (kcal/mol): -2049.4130185501
Atomization enthalpy at 298.15 K (kcal/mol): -2061.267918578
Atomization free energy at 298.15 K (kcal/mol): -1894.6441987901