Molecule SMILES: CC1(C)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.62633, 2.21412, 1.87391
Dipole moment mu (Debye): 1.6937
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 793.1503
Zero-point vibrational energy (Hartree): 0.153219
Internal energy at 0 K (Hartree): -347.739658
Internal energy at 298.15 K (Hartree): -347.73258
Enthalpy at 298.15 K (Hartree): -347.731636
Free energy at 298.15 K (Hartree): -347.77026
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1722.4776920051
Atomization energy at 298.15 K (kcal/mol): -1734.0345252581
Atomization enthalpy at 298.15 K (kcal/mol): -1744.11106478
Atomization free energy at 298.15 K (kcal/mol): -1601.5529426511