Molecule SMILES: C1CC1(COCCO)O
Rotational constants A, B, C (GHz): 2.85432, 1.12078, 0.98056
Dipole moment mu (Debye): 1.5503
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1301.1391
Zero-point vibrational energy (Hartree): 0.181878
Internal energy at 0 K (Hartree): -461.331208
Internal energy at 298.15 K (Hartree): -461.321749
Enthalpy at 298.15 K (Hartree): -461.320805
Free energy at 298.15 K (Hartree): -461.365594
Heat capacity at 298.15 K (cal/mol K): 35.956
Atomization energy at 0 K (kcal/mol): -1916.1382645671
Atomization energy at 298.15 K (kcal/mol): -1928.8660296141
Atomization enthalpy at 298.15 K (kcal/mol): -1940.720929642
Atomization free energy at 298.15 K (kcal/mol): -1774.577881748