Molecule SMILES: OCC1CCC=C1
Rotational constants A, B, C (GHz): 6.05407, 1.77374, 1.46234
Dipole moment mu (Debye): 1.3524
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 844.7789
Zero-point vibrational energy (Hartree): 0.149484
Internal energy at 0 K (Hartree): -309.725786
Internal energy at 298.15 K (Hartree): -309.718666
Enthalpy at 298.15 K (Hartree): -309.717722
Free energy at 298.15 K (Hartree): -309.757038
Heat capacity at 298.15 K (cal/mol K): 26.255
Atomization energy at 0 K (kcal/mol): -1617.6209381051
Atomization energy at 298.15 K (kcal/mol): -1628.262235727
Atomization enthalpy at 298.15 K (kcal/mol): -1637.746406753
Atomization free energy at 298.15 K (kcal/mol): -1506.231188006