Molecule SMILES: CCCC1C2OC1C2C
Rotational constants A, B, C (GHz): 3.67422, 0.83659, 0.76596
Dipole moment mu (Debye): 1.9005
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1626.4821
Zero-point vibrational energy (Hartree): 0.204735
Internal energy at 0 K (Hartree): -388.228316
Internal energy at 298.15 K (Hartree): -388.218779
Enthalpy at 298.15 K (Hartree): -388.217835
Free energy at 298.15 K (Hartree): -388.263031
Heat capacity at 298.15 K (cal/mol K): 36.013
Atomization energy at 0 K (kcal/mol): -2124.5816941511
Atomization energy at 298.15 K (kcal/mol): -2139.0388740021
Atomization enthalpy at 298.15 K (kcal/mol): -2152.07976604
Atomization free energy at 298.15 K (kcal/mol): -1970.3688473651