Molecule SMILES: C1OC23CCC=C2CC13
Rotational constants A, B, C (GHz): 3.20798, 1.66929, 1.28689
Dipole moment mu (Debye): 1.8385
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1018.5837
Zero-point vibrational energy (Hartree): 0.161038
Internal energy at 0 K (Hartree): -385.852217
Internal energy at 298.15 K (Hartree): -385.844996
Enthalpy at 298.15 K (Hartree): -385.844052
Free energy at 298.15 K (Hartree): -385.883847
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1889.261426588
Atomization energy at 298.15 K (kcal/mol): -1901.617706307
Atomization enthalpy at 298.15 K (kcal/mol): -1912.286614325
Atomization free energy at 298.15 K (kcal/mol): -1759.854638081