Molecule SMILES: C(C1CC1)C1OCC=C1
Rotational constants A, B, C (GHz): 4.72819, 0.84275, 0.78892
Dipole moment mu (Debye): 1.3827
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1519.1034
Zero-point vibrational energy (Hartree): 0.182985
Internal energy at 0 K (Hartree): -387.079388
Internal energy at 298.15 K (Hartree): -387.070702
Enthalpy at 298.15 K (Hartree): -387.069758
Free energy at 298.15 K (Hartree): -387.113717
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -2031.470653713
Atomization energy at 298.15 K (kcal/mol): -2044.6847382351
Atomization enthalpy at 298.15 K (kcal/mol): -2056.539638263
Atomization free energy at 298.15 K (kcal/mol): -1890.3865502251