Molecule SMILES: CCN1C(C)C1COC
Rotational constants A, B, C (GHz): 1.97289, 1.16566, 0.85893
Dipole moment mu (Debye): 2.2855
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1497.5876
Zero-point vibrational energy (Hartree): 0.215124
Internal energy at 0 K (Hartree): -405.507564
Internal energy at 298.15 K (Hartree): -405.496549
Enthalpy at 298.15 K (Hartree): -405.495605
Free energy at 298.15 K (Hartree): -405.543994
Heat capacity at 298.15 K (cal/mol K): 39.478
Atomization energy at 0 K (kcal/mol): -2150.865536125
Atomization energy at 298.15 K (kcal/mol): -2165.2831829091
Atomization enthalpy at 298.15 K (kcal/mol): -2178.917070952
Atomization free energy at 298.15 K (kcal/mol): -1990.735279469