Molecule SMILES: CCC1C(C)C1COC
Rotational constants A, B, C (GHz): 2.91477, 0.80854, 0.75255
Dipole moment mu (Debye): 0.9422
Isotropic polarizability alpha (Bohr^3): 90.6
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1706.976
Zero-point vibrational energy (Hartree): 0.226897
Internal energy at 0 K (Hartree): -389.471993
Internal energy at 298.15 K (Hartree): -389.460642
Enthalpy at 298.15 K (Hartree): -389.459698
Free energy at 298.15 K (Hartree): -389.509332
Heat capacity at 298.15 K (cal/mol K): 40.323
Atomization energy at 0 K (kcal/mol): -2277.1485848301
Atomization energy at 298.15 K (kcal/mol): -2292.2445688431
Atomization enthalpy at 298.15 K (kcal/mol): -2306.471452891
Atomization free energy at 298.15 K (kcal/mol): -2111.211359888