Molecule SMILES: C1CC1COCCO
Rotational constants A, B, C (GHz): 5.81837, 0.80199, 0.77247
Dipole moment mu (Debye): 2.2285
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1522.9648
Zero-point vibrational energy (Hartree): 0.176219
Internal energy at 0 K (Hartree): -386.111539
Internal energy at 298.15 K (Hartree): -386.102387
Enthalpy at 298.15 K (Hartree): -386.101443
Free energy at 298.15 K (Hartree): -386.14667
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1818.817893757
Atomization energy at 298.15 K (kcal/mol): -1830.849751323
Atomization enthalpy at 298.15 K (kcal/mol): -1842.112282855
Atomization free energy at 298.15 K (kcal/mol): -1687.10814722