Molecule SMILES: C1CC1C1COCC=C1
Rotational constants A, B, C (GHz): 3.92367, 1.03018, 0.86384
Dipole moment mu (Debye): 1.2517
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1374.5229
Zero-point vibrational energy (Hartree): 0.184113
Internal energy at 0 K (Hartree): -387.07939
Internal energy at 298.15 K (Hartree): -387.071097
Enthalpy at 298.15 K (Hartree): -387.070153
Free energy at 298.15 K (Hartree): -387.112598
Heat capacity at 298.15 K (cal/mol K): 32.238
Atomization energy at 0 K (kcal/mol): -2031.471908731
Atomization energy at 298.15 K (kcal/mol): -2044.9326042901
Atomization enthalpy at 298.15 K (kcal/mol): -2056.787504318
Atomization free energy at 298.15 K (kcal/mol): -1889.6843676541