Molecule SMILES: OC1COC2C3CC12C3
Rotational constants A, B, C (GHz): 2.72214, 1.77049, 1.35088
Dipole moment mu (Debye): 1.7115
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 990.58
Zero-point vibrational energy (Hartree): 0.160876
Internal energy at 0 K (Hartree): -422.946236
Internal energy at 298.15 K (Hartree): -422.938873
Enthalpy at 298.15 K (Hartree): -422.937928
Free energy at 298.15 K (Hartree): -422.978071
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1811.5833424961
Atomization energy at 298.15 K (kcal/mol): -1823.849888428
Atomization enthalpy at 298.15 K (kcal/mol): -1834.518168937
Atomization free energy at 298.15 K (kcal/mol): -1682.049169662