Molecule SMILES: CN(C)c1nc(co1)O
Rotational constants A, B, C (GHz): 3.90505, 1.12756, 0.88704
Dipole moment mu (Debye): 2.5043
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1277.8061
Zero-point vibrational energy (Hartree): 0.135701
Internal energy at 0 K (Hartree): -455.17198
Internal energy at 298.15 K (Hartree): -455.162861
Enthalpy at 298.15 K (Hartree): -455.161917
Free energy at 298.15 K (Hartree): -455.20604
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1656.031391504
Atomization energy at 298.15 K (kcal/mol): -1665.4176711261
Atomization enthalpy at 298.15 K (kcal/mol): -1674.900587134
Atomization free energy at 298.15 K (kcal/mol): -1540.648174129