Molecule SMILES: OC1COCC11CCC1
Rotational constants A, B, C (GHz): 2.64317, 1.46488, 1.20515
Dipole moment mu (Debye): 1.6388
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1121.4947
Zero-point vibrational energy (Hartree): 0.183297
Internal energy at 0 K (Hartree): -424.213559
Internal energy at 298.15 K (Hartree): -424.20486
Enthalpy at 298.15 K (Hartree): -424.203915
Free energy at 298.15 K (Hartree): -424.247139
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1978.988310989
Atomization energy at 298.15 K (kcal/mol): -1992.193610385
Atomization enthalpy at 298.15 K (kcal/mol): -2004.047882904
Atomization free energy at 298.15 K (kcal/mol): -1837.178179588