Molecule SMILES: CCCC1(CC1O)OC
Rotational constants A, B, C (GHz): 1.94852, 1.12746, 0.88161
Dipole moment mu (Debye): 0.9779
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1479.8911
Zero-point vibrational energy (Hartree): 0.202642
Internal energy at 0 K (Hartree): -425.40098
Internal energy at 298.15 K (Hartree): -425.390059
Enthalpy at 298.15 K (Hartree): -425.389115
Free energy at 298.15 K (Hartree): -425.437201
Heat capacity at 298.15 K (cal/mol K): 39.72
Atomization energy at 0 K (kcal/mol): -2096.2540553641
Atomization energy at 298.15 K (kcal/mol): -2109.8421352501
Atomization enthalpy at 298.15 K (kcal/mol): -2122.8830272881
Atomization free energy at 298.15 K (kcal/mol): -1942.7302134601