Molecule SMILES: C1CC23OC2C=CCC13
Rotational constants A, B, C (GHz): 2.57336, 1.89758, 1.29975
Dipole moment mu (Debye): 2.1171
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1010.3224
Zero-point vibrational energy (Hartree): 0.161344
Internal energy at 0 K (Hartree): -385.874343
Internal energy at 298.15 K (Hartree): -385.867111
Enthalpy at 298.15 K (Hartree): -385.866167
Free energy at 298.15 K (Hartree): -385.906032
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1903.1456907221
Atomization energy at 298.15 K (kcal/mol): -1915.495067842
Atomization enthalpy at 298.15 K (kcal/mol): -1926.16397586
Atomization free energy at 298.15 K (kcal/mol): -1773.775925246