Molecule SMILES: CC1CC2(O)COC12C
Rotational constants A, B, C (GHz): 2.21069, 1.56125, 1.40206
Dipole moment mu (Debye): 2.276
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1091.8833
Zero-point vibrational energy (Hartree): 0.180432
Internal energy at 0 K (Hartree): -424.204892
Internal energy at 298.15 K (Hartree): -424.195432
Enthalpy at 298.15 K (Hartree): -424.194488
Free energy at 298.15 K (Hartree): -424.23867
Heat capacity at 298.15 K (cal/mol K): 36.052
Atomization energy at 0 K (kcal/mol): -1973.549690486
Atomization energy at 298.15 K (kcal/mol): -1986.277455533
Atomization enthalpy at 298.15 K (kcal/mol): -1998.132355561
Atomization free energy at 298.15 K (kcal/mol): -1831.863805867