Molecule SMILES: COC12CC1COC2C
Rotational constants A, B, C (GHz): 2.46183, 1.55651, 1.15418
Dipole moment mu (Debye): 1.2657
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1146.3843
Zero-point vibrational energy (Hartree): 0.181841
Internal energy at 0 K (Hartree): -424.209577
Internal energy at 298.15 K (Hartree): -424.200487
Enthalpy at 298.15 K (Hartree): -424.199543
Free energy at 298.15 K (Hartree): -424.243224
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -1976.4895701511
Atomization energy at 298.15 K (kcal/mol): -1989.449513528
Atomization enthalpy at 298.15 K (kcal/mol): -2001.304413556
Atomization free energy at 298.15 K (kcal/mol): -1834.721481853