Molecule SMILES: COC12CC1(C)OCC2
Rotational constants A, B, C (GHz): 2.49821, 1.5217, 1.1493
Dipole moment mu (Debye): 1.9647
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1157.5446
Zero-point vibrational energy (Hartree): 0.181427
Internal energy at 0 K (Hartree): -424.209367
Internal energy at 298.15 K (Hartree): -424.200177
Enthalpy at 298.15 K (Hartree): -424.199233
Free energy at 298.15 K (Hartree): -424.242917
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -1976.3577932611
Atomization energy at 298.15 K (kcal/mol): -1989.254985738
Atomization enthalpy at 298.15 K (kcal/mol): -2001.109885766
Atomization free energy at 298.15 K (kcal/mol): -1834.52883659