Molecule SMILES: Cc1coc(c1O)NC
Rotational constants A, B, C (GHz): 3.15606, 1.21475, 0.91005
Dipole moment mu (Debye): 0.8955
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.1732
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1293.0682
Zero-point vibrational energy (Hartree): 0.146427
Internal energy at 0 K (Hartree): -439.101746
Internal energy at 298.15 K (Hartree): -439.091957
Enthalpy at 298.15 K (Hartree): -439.091013
Free energy at 298.15 K (Hartree): -439.136754
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -1760.563095742
Atomization energy at 298.15 K (kcal/mol): -1770.418124587
Atomization enthalpy at 298.15 K (kcal/mol): -1780.4940366
Atomization free energy at 298.15 K (kcal/mol): -1639.397382932