Molecule SMILES: CN(C)c1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 3.97824, 1.11895, 0.88582
Dipole moment mu (Debye): 4.7213
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1275.4838
Zero-point vibrational energy (Hartree): 0.136911
Internal energy at 0 K (Hartree): -451.348368
Internal energy at 298.15 K (Hartree): -451.33923
Enthalpy at 298.15 K (Hartree): -451.338286
Free energy at 298.15 K (Hartree): -451.382323
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1605.841339157
Atomization energy at 298.15 K (kcal/mol): -1615.215068599
Atomization enthalpy at 298.15 K (kcal/mol): -1624.697984607
Atomization free energy at 298.15 K (kcal/mol): -1490.032043171