Molecule SMILES: CN(C)c1c(nco1)O
Rotational constants A, B, C (GHz): 2.66811, 1.34998, 1.096
Dipole moment mu (Debye): 0.9987
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1156.9899
Zero-point vibrational energy (Hartree): 0.135527
Internal energy at 0 K (Hartree): -455.158619
Internal energy at 298.15 K (Hartree): -455.149696
Enthalpy at 298.15 K (Hartree): -455.148751
Free energy at 298.15 K (Hartree): -455.192732
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1647.647243755
Atomization energy at 298.15 K (kcal/mol): -1657.156515141
Atomization enthalpy at 298.15 K (kcal/mol): -1666.63880364
Atomization free energy at 298.15 K (kcal/mol): -1532.297284357