Molecule SMILES: CC1OCCC=C1CO
Rotational constants A, B, C (GHz): 2.33035, 1.35678, 0.91698
Dipole moment mu (Debye): 1.5692
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1306.7178
Zero-point vibrational energy (Hartree): 0.182425
Internal energy at 0 K (Hartree): -424.230539
Internal energy at 298.15 K (Hartree): -424.221216
Enthalpy at 298.15 K (Hartree): -424.220272
Free energy at 298.15 K (Hartree): -424.264577
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -1989.6434138091
Atomization energy at 298.15 K (kcal/mol): -2002.4571475891
Atomization enthalpy at 298.15 K (kcal/mol): -2014.312047617
Atomization free energy at 298.15 K (kcal/mol): -1848.12068153