Molecule SMILES: CCCC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.35978, 0.93705, 0.90068
Dipole moment mu (Debye): 1.6368
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1401.7925
Zero-point vibrational energy (Hartree): 0.182592
Internal energy at 0 K (Hartree): -387.025243
Internal energy at 298.15 K (Hartree): -387.016887
Enthalpy at 298.15 K (Hartree): -387.015943
Free energy at 298.15 K (Hartree): -387.058809
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1997.4941789081
Atomization energy at 298.15 K (kcal/mol): -2010.9153414001
Atomization enthalpy at 298.15 K (kcal/mol): -2022.770241428
Atomization free energy at 298.15 K (kcal/mol): -1855.9312860531