Molecule SMILES: CCC1OCCC=C1
Rotational constants A, B, C (GHz): 4.22475, 1.44793, 1.16097
Dipole moment mu (Debye): 1.042
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1088.3737
Zero-point vibrational energy (Hartree): 0.178016
Internal energy at 0 K (Hartree): -349.019068
Internal energy at 298.15 K (Hartree): -349.011014
Enthalpy at 298.15 K (Hartree): -349.01007
Free energy at 298.15 K (Hartree): -349.051514
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1897.467361781
Atomization energy at 298.15 K (kcal/mol): -1910.188851738
Atomization enthalpy at 298.15 K (kcal/mol): -1921.45138327
Atomization free energy at 298.15 K (kcal/mol): -1764.328777251