Molecule SMILES: OCC1COCC=C1
Rotational constants A, B, C (GHz): 4.48603, 1.37216, 1.11712
Dipole moment mu (Debye): 2.0926
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1060.1551
Zero-point vibrational energy (Hartree): 0.154747
Internal energy at 0 K (Hartree): -384.934525
Internal energy at 298.15 K (Hartree): -384.926697
Enthalpy at 298.15 K (Hartree): -384.925753
Free energy at 298.15 K (Hartree): -384.966766
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1708.0826355451
Atomization energy at 298.15 K (kcal/mol): -1719.168209539
Atomization enthalpy at 298.15 K (kcal/mol): -1729.244749061
Atomization free energy at 298.15 K (kcal/mol): -1587.9303497701