Molecule SMILES: CC1OCCC=C1C
Rotational constants A, B, C (GHz): 2.82453, 2.05808, 1.30875
Dipole moment mu (Debye): 1.0931
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 993.7366
Zero-point vibrational energy (Hartree): 0.177469
Internal energy at 0 K (Hartree): -349.023948
Internal energy at 298.15 K (Hartree): -349.015778
Enthalpy at 298.15 K (Hartree): -349.014834
Free energy at 298.15 K (Hartree): -349.056108
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1900.5296057011
Atomization energy at 298.15 K (kcal/mol): -1913.178304614
Atomization enthalpy at 298.15 K (kcal/mol): -1924.440836146
Atomization free energy at 298.15 K (kcal/mol): -1767.211553597