Molecule SMILES: CCC1C2OC3C2C13C
Rotational constants A, B, C (GHz): 2.60741, 1.46615, 1.13353
Dipole moment mu (Debye): 1.7602
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1177.9158
Zero-point vibrational energy (Hartree): 0.181741
Internal energy at 0 K (Hartree): -387.031963
Internal energy at 298.15 K (Hartree): -387.023287
Enthalpy at 298.15 K (Hartree): -387.022343
Free energy at 298.15 K (Hartree): -387.065209
Heat capacity at 298.15 K (cal/mol K): 33.569
Atomization energy at 0 K (kcal/mol): -2001.7110393881
Atomization energy at 298.15 K (kcal/mol): -2014.931399
Atomization enthalpy at 298.15 K (kcal/mol): -2026.786299028
Atomization free energy at 298.15 K (kcal/mol): -1859.947343653