Molecule SMILES: CCC1COCC11CC1
Rotational constants A, B, C (GHz): 2.1732, 1.43641, 0.97127
Dipole moment mu (Debye): 1.5157
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1307.5215
Zero-point vibrational energy (Hartree): 0.206654
Internal energy at 0 K (Hartree): -388.284666
Internal energy at 298.15 K (Hartree): -388.275526
Enthalpy at 298.15 K (Hartree): -388.274582
Free energy at 298.15 K (Hartree): -388.318961
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -2159.9418263011
Atomization energy at 298.15 K (kcal/mol): -2174.6481272251
Atomization enthalpy at 298.15 K (kcal/mol): -2187.689019263
Atomization free energy at 298.15 K (kcal/mol): -2005.465425735