Molecule SMILES: CCC1(C)OCC1C
Rotational constants A, B, C (GHz): 2.72198, 1.59348, 1.47424
Dipole moment mu (Debye): 1.6802
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1048.9936
Zero-point vibrational energy (Hartree): 0.198628
Internal energy at 0 K (Hartree): -350.203362
Internal energy at 298.15 K (Hartree): -350.193873
Enthalpy at 298.15 K (Hartree): -350.192929
Free energy at 298.15 K (Hartree): -350.237184
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -2012.7708855131
Atomization energy at 298.15 K (kcal/mol): -2026.3690055431
Atomization enthalpy at 298.15 K (kcal/mol): -2038.817529085
Atomization free energy at 298.15 K (kcal/mol): -1867.1247915951