Molecule SMILES: CCC1=CCOC1CO
Rotational constants A, B, C (GHz): 2.05981, 1.32561, 0.90781
Dipole moment mu (Debye): 2.7999
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1353.2272
Zero-point vibrational energy (Hartree): 0.182212
Internal energy at 0 K (Hartree): -424.232446
Internal energy at 298.15 K (Hartree): -424.222851
Enthalpy at 298.15 K (Hartree): -424.221907
Free energy at 298.15 K (Hartree): -424.267587
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1990.8400734721
Atomization energy at 298.15 K (kcal/mol): -2003.4831248041
Atomization enthalpy at 298.15 K (kcal/mol): -2015.338024832
Atomization free energy at 298.15 K (kcal/mol): -1850.00948362