Molecule SMILES: CN1C(CO)C11COC1
Rotational constants A, B, C (GHz): 3.07621, 1.0616, 0.96788
Dipole moment mu (Debye): 1.4367
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1295.9451
Zero-point vibrational energy (Hartree): 0.16932
Internal energy at 0 K (Hartree): -440.214127
Internal energy at 298.15 K (Hartree): -440.20455
Enthalpy at 298.15 K (Hartree): -440.203606
Free energy at 298.15 K (Hartree): -440.248812
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1830.7405647571
Atomization energy at 298.15 K (kcal/mol): -1842.505730998
Atomization enthalpy at 298.15 K (kcal/mol): -1853.767635021
Atomization free energy at 298.15 K (kcal/mol): -1696.001204768