Molecule SMILES: CC1CC2(C)OC2C=C1
Rotational constants A, B, C (GHz): 2.60226, 1.535, 1.25754
Dipole moment mu (Debye): 1.7526
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1116.1136
Zero-point vibrational energy (Hartree): 0.18281
Internal energy at 0 K (Hartree): -387.100254
Internal energy at 298.15 K (Hartree): -387.091674
Enthalpy at 298.15 K (Hartree): -387.09073
Free energy at 298.15 K (Hartree): -387.132776
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -2044.5642565071
Atomization energy at 298.15 K (kcal/mol): -2057.8448569831
Atomization enthalpy at 298.15 K (kcal/mol): -2069.699757011
Atomization free energy at 298.15 K (kcal/mol): -1902.346244256