Molecule SMILES: CCC1OC1(C)C
Rotational constants A, B, C (GHz): 5.14634, 1.60687, 1.44815
Dipole moment mu (Debye): 1.7349
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 941.7371
Zero-point vibrational energy (Hartree): 0.169115
Internal energy at 0 K (Hartree): -310.918822
Internal energy at 298.15 K (Hartree): -310.910141
Enthalpy at 298.15 K (Hartree): -310.909196
Free energy at 298.15 K (Hartree): -310.951581
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1738.410145515
Atomization energy at 298.15 K (kcal/mol): -1749.849007076
Atomization enthalpy at 298.15 K (kcal/mol): -1760.518542603
Atomization free energy at 298.15 K (kcal/mol): -1614.595089707