Molecule SMILES: CC1OC11CCC(C)=C1
Rotational constants A, B, C (GHz): 3.86716, 1.00493, 0.90201
Dipole moment mu (Debye): 2.0719
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1393.6718
Zero-point vibrational energy (Hartree): 0.181409
Internal energy at 0 K (Hartree): -387.1041
Internal energy at 298.15 K (Hartree): -387.094767
Enthalpy at 298.15 K (Hartree): -387.093822
Free energy at 298.15 K (Hartree): -387.138685
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -2046.9776561211
Atomization energy at 298.15 K (kcal/mol): -2059.78574232
Atomization enthalpy at 298.15 K (kcal/mol): -2071.640014839
Atomization free energy at 298.15 K (kcal/mol): -1906.054194937