Molecule SMILES: O=C1OC2(CC2)C2CC12
Rotational constants A, B, C (GHz): 2.94898, 1.5881, 1.20685
Dipole moment mu (Debye): 4.3999
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1036.3297
Zero-point vibrational energy (Hartree): 0.136814
Internal energy at 0 K (Hartree): -421.845435
Internal energy at 298.15 K (Hartree): -421.83821
Enthalpy at 298.15 K (Hartree): -421.837266
Free energy at 298.15 K (Hartree): -421.877079
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1748.6724277011
Atomization energy at 298.15 K (kcal/mol): -1759.248464387
Atomization enthalpy at 298.15 K (kcal/mol): -1768.731380395
Atomization free energy at 298.15 K (kcal/mol): -1632.38936242