Molecule SMILES: O=C1OC2C1CC21CC1
Rotational constants A, B, C (GHz): 4.02037, 1.24186, 1.1489
Dipole moment mu (Debye): 4.2505
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1091.2217
Zero-point vibrational energy (Hartree): 0.136673
Internal energy at 0 K (Hartree): -421.821731
Internal energy at 298.15 K (Hartree): -421.81441
Enthalpy at 298.15 K (Hartree): -421.813466
Free energy at 298.15 K (Hartree): -421.85377
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1733.7979543651
Atomization energy at 298.15 K (kcal/mol): -1744.313750187
Atomization enthalpy at 298.15 K (kcal/mol): -1753.796666195
Atomization free energy at 298.15 K (kcal/mol): -1617.762755139