Molecule SMILES: CC1(C)C=CCC2OC12
Rotational constants A, B, C (GHz): 2.47529, 1.59729, 1.32377
Dipole moment mu (Debye): 1.7102
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1088.9332
Zero-point vibrational energy (Hartree): 0.182611
Internal energy at 0 K (Hartree): -387.09661
Internal energy at 298.15 K (Hartree): -387.088038
Enthalpy at 298.15 K (Hartree): -387.087094
Free energy at 298.15 K (Hartree): -387.129247
Heat capacity at 298.15 K (cal/mol K): 34.001
Atomization energy at 0 K (kcal/mol): -2042.2776137111
Atomization energy at 298.15 K (kcal/mol): -2055.5632342591
Atomization enthalpy at 298.15 K (kcal/mol): -2067.418134287
Atomization free energy at 298.15 K (kcal/mol): -1900.1317649951