Molecule SMILES: CC(C)CCOC1CC1
Rotational constants A, B, C (GHz): 4.70084, 0.56643, 0.5446
Dipole moment mu (Debye): 0.9976
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 2170.2216
Zero-point vibrational energy (Hartree): 0.226726
Internal energy at 0 K (Hartree): -389.47612
Internal energy at 298.15 K (Hartree): -389.465138
Enthalpy at 298.15 K (Hartree): -389.464193
Free energy at 298.15 K (Hartree): -389.51339
Heat capacity at 298.15 K (cal/mol K): 39.931
Atomization energy at 0 K (kcal/mol): -2279.738314473
Atomization energy at 298.15 K (kcal/mol): -2295.0658493071
Atomization enthalpy at 298.15 K (kcal/mol): -2309.292105846
Atomization free energy at 298.15 K (kcal/mol): -2113.7577914101