Molecule SMILES: CCC1OC2C3CC3C12
Rotational constants A, B, C (GHz): 3.13394, 1.31051, 1.17003
Dipole moment mu (Debye): 1.6959
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1164.1284
Zero-point vibrational energy (Hartree): 0.183309
Internal energy at 0 K (Hartree): -387.031073
Internal energy at 298.15 K (Hartree): -387.022984
Enthalpy at 298.15 K (Hartree): -387.02204
Free energy at 298.15 K (Hartree): -387.063823
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -2001.152556378
Atomization energy at 298.15 K (kcal/mol): -2014.741263773
Atomization enthalpy at 298.15 K (kcal/mol): -2026.596163801
Atomization free energy at 298.15 K (kcal/mol): -1859.077616179