Molecule SMILES: CCC(C)C12CC1OC2
Rotational constants A, B, C (GHz): 3.23022, 1.00817, 0.8857
Dipole moment mu (Debye): 1.9859
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1425.1231
Zero-point vibrational energy (Hartree): 0.204567
Internal energy at 0 K (Hartree): -388.251912
Internal energy at 298.15 K (Hartree): -388.242224
Enthalpy at 298.15 K (Hartree): -388.24128
Free energy at 298.15 K (Hartree): -388.286726
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -2139.3883965151
Atomization energy at 298.15 K (kcal/mol): -2153.7508225071
Atomization enthalpy at 298.15 K (kcal/mol): -2166.791714545
Atomization free energy at 298.15 K (kcal/mol): -1985.2376731201