Molecule SMILES: CCC1(C)COCC1C
Rotational constants A, B, C (GHz): 1.95497, 1.42603, 1.18118
Dipole moment mu (Debye): 1.6456
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1267.9591
Zero-point vibrational energy (Hartree): 0.228651
Internal energy at 0 K (Hartree): -389.506269
Internal energy at 298.15 K (Hartree): -389.495962
Enthalpy at 298.15 K (Hartree): -389.495018
Free energy at 298.15 K (Hartree): -389.541049
Heat capacity at 298.15 K (cal/mol K): 39.05
Atomization energy at 0 K (kcal/mol): -2298.657083314
Atomization energy at 298.15 K (kcal/mol): -2314.4081867231
Atomization enthalpy at 298.15 K (kcal/mol): -2328.635070771
Atomization free energy at 298.15 K (kcal/mol): -2131.114062841