Molecule SMILES: C1OC11COCC=CC1
Rotational constants A, B, C (GHz): 2.85762, 1.48209, 1.11577
Dipole moment mu (Debye): 2.7712
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1120.1404
Zero-point vibrational energy (Hartree): 0.160005
Internal energy at 0 K (Hartree): -422.997781
Internal energy at 298.15 K (Hartree): -422.989779
Enthalpy at 298.15 K (Hartree): -422.988834
Free energy at 298.15 K (Hartree): -423.030757
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -1843.928293901
Atomization energy at 298.15 K (kcal/mol): -1855.7938615821
Atomization enthalpy at 298.15 K (kcal/mol): -1866.462142091
Atomization free energy at 298.15 K (kcal/mol): -1715.1101088361