Molecule SMILES: CCC1C2OC2(C)C1C
Rotational constants A, B, C (GHz): 2.78023, 1.19838, 0.98022
Dipole moment mu (Debye): 1.7178
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1343.4691
Zero-point vibrational energy (Hartree): 0.203873
Internal energy at 0 K (Hartree): -388.272222
Internal energy at 298.15 K (Hartree): -388.262223
Enthalpy at 298.15 K (Hartree): -388.261278
Free energy at 298.15 K (Hartree): -388.306742
Heat capacity at 298.15 K (cal/mol K): 37.608
Atomization energy at 0 K (kcal/mol): -2152.133104305
Atomization energy at 298.15 K (kcal/mol): -2166.3003749981
Atomization enthalpy at 298.15 K (kcal/mol): -2179.340639527
Atomization free energy at 298.15 K (kcal/mol): -1997.797893264