Molecule SMILES: C1C2OC22C=CCCC12
Rotational constants A, B, C (GHz): 3.09182, 1.6729, 1.21199
Dipole moment mu (Debye): 2.0922
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1037.67
Zero-point vibrational energy (Hartree): 0.161395
Internal energy at 0 K (Hartree): -385.872086
Internal energy at 298.15 K (Hartree): -385.86502
Enthalpy at 298.15 K (Hartree): -385.864076
Free energy at 298.15 K (Hartree): -385.903272
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1901.7294029091
Atomization energy at 298.15 K (kcal/mol): -1914.182946523
Atomization enthalpy at 298.15 K (kcal/mol): -1924.851854541
Atomization free energy at 298.15 K (kcal/mol): -1772.044000406