Molecule SMILES: COC(C)(CO)C1CN1
Rotational constants A, B, C (GHz): 2.1466, 1.33414, 1.11339
Dipole moment mu (Debye): 1.3086
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1235.6688
Zero-point vibrational energy (Hartree): 0.192663
Internal energy at 0 K (Hartree): -441.43763
Internal energy at 298.15 K (Hartree): -441.42733
Enthalpy at 298.15 K (Hartree): -441.426386
Free energy at 298.15 K (Hartree): -441.47266
Heat capacity at 298.15 K (cal/mol K): 38.277
Atomization energy at 0 K (kcal/mol): -1970.6480888701
Atomization energy at 298.15 K (kcal/mol): -1983.7366715921
Atomization enthalpy at 298.15 K (kcal/mol): -1996.184567625
Atomization free energy at 298.15 K (kcal/mol): -1822.7542577141