Molecule SMILES: CN1C(CCO)C1(C)C
Rotational constants A, B, C (GHz): 2.7656, 0.85801, 0.80858
Dipole moment mu (Debye): 0.5854
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1592.9188
Zero-point vibrational energy (Hartree): 0.214158
Internal energy at 0 K (Hartree): -405.518209
Internal energy at 298.15 K (Hartree): -405.506765
Enthalpy at 298.15 K (Hartree): -405.50582
Free energy at 298.15 K (Hartree): -405.554815
Heat capacity at 298.15 K (cal/mol K): 41.308
Atomization energy at 0 K (kcal/mol): -2157.54536943
Atomization energy at 298.15 K (kcal/mol): -2171.693814853
Atomization enthalpy at 298.15 K (kcal/mol): -2185.327075387
Atomization free energy at 298.15 K (kcal/mol): -1997.525554358