Molecule SMILES: CC1OCCCC=C1C
Rotational constants A, B, C (GHz): 2.26628, 1.51075, 1.00227
Dipole moment mu (Debye): 1.0039
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1277.3785
Zero-point vibrational energy (Hartree): 0.206317
Internal energy at 0 K (Hartree): -388.302179
Internal energy at 298.15 K (Hartree): -388.292956
Enthalpy at 298.15 K (Hartree): -388.292012
Free energy at 298.15 K (Hartree): -388.335734
Heat capacity at 298.15 K (cal/mol K): 36.123
Atomization energy at 0 K (kcal/mol): -2170.9313914181
Atomization energy at 298.15 K (kcal/mol): -2185.585609095
Atomization enthalpy at 298.15 K (kcal/mol): -2198.626501133
Atomization free energy at 298.15 K (kcal/mol): -2015.990634192