Molecule SMILES: CC1CC2OCC12
Rotational constants A, B, C (GHz): 4.5011, 2.57213, 2.11409
Dipole moment mu (Debye): 1.8353
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 689.8569
Zero-point vibrational energy (Hartree): 0.149291
Internal energy at 0 K (Hartree): -309.683901
Internal energy at 298.15 K (Hartree): -309.677402
Enthalpy at 298.15 K (Hartree): -309.676457
Free energy at 298.15 K (Hartree): -309.714376
Heat capacity at 298.15 K (cal/mol K): 24.781
Atomization energy at 0 K (kcal/mol): -1591.33772364
Atomization energy at 298.15 K (kcal/mol): -1602.368704351
Atomization enthalpy at 298.15 K (kcal/mol): -1611.852247868
Atomization free energy at 298.15 K (kcal/mol): -1479.4603990481