Molecule SMILES: C1OC11C2CC1C2
Rotational constants A, B, C (GHz): 5.73595, 2.59601, 2.30976
Dipole moment mu (Debye): 1.7442
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.1001
HOMO-LUMO gap (Hartree): 0.3559
Electronic spatial extent r2 (Bohr^2): 624.6638
Zero-point vibrational energy (Hartree): 0.126326
Internal energy at 0 K (Hartree): -308.437835
Internal energy at 298.15 K (Hartree): -308.432354
Enthalpy at 298.15 K (Hartree): -308.43141
Free energy at 298.15 K (Hartree): -308.466768
Heat capacity at 298.15 K (cal/mol K): 22.095
Atomization energy at 0 K (kcal/mol): -1437.27171396
Atomization energy at 298.15 K (kcal/mol): -1447.164393345
Atomization enthalpy at 298.15 K (kcal/mol): -1455.462572361
Atomization free energy at 298.15 K (kcal/mol): -1337.797732262