Molecule SMILES: CCC1(C)CCOC1C
Rotational constants A, B, C (GHz): 2.34369, 1.30303, 1.11857
Dipole moment mu (Debye): 1.5142
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1282.2834
Zero-point vibrational energy (Hartree): 0.228667
Internal energy at 0 K (Hartree): -389.509607
Internal energy at 298.15 K (Hartree): -389.499399
Enthalpy at 298.15 K (Hartree): -389.498455
Free energy at 298.15 K (Hartree): -389.544366
Heat capacity at 298.15 K (cal/mol K): 39.006
Atomization energy at 0 K (kcal/mol): -2300.7517083561
Atomization energy at 298.15 K (kcal/mol): -2316.5649351561
Atomization enthalpy at 298.15 K (kcal/mol): -2330.791819204
Atomization free energy at 298.15 K (kcal/mol): -2133.1955101941