Molecule SMILES: CCC1OC2CCC2=C1
Rotational constants A, B, C (GHz): 4.00523, 1.07159, 0.96129
Dipole moment mu (Debye): 1.3494
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1320.731
Zero-point vibrational energy (Hartree): 0.182951
Internal energy at 0 K (Hartree): -387.070203
Internal energy at 298.15 K (Hartree): -387.061732
Enthalpy at 298.15 K (Hartree): -387.060788
Free energy at 298.15 K (Hartree): -387.103435
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -2025.706983548
Atomization energy at 298.15 K (kcal/mol): -2039.055982505
Atomization enthalpy at 298.15 K (kcal/mol): -2050.910882533
Atomization free energy at 298.15 K (kcal/mol): -1883.934502687