Molecule SMILES: C(CO)c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.17247, 1.25241, 0.93102
Dipole moment mu (Debye): 1.9648
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1209.4946
Zero-point vibrational energy (Hartree): 0.138205
Internal energy at 0 K (Hartree): -451.327292
Internal energy at 298.15 K (Hartree): -451.318612
Enthalpy at 298.15 K (Hartree): -451.317668
Free energy at 298.15 K (Hartree): -451.361185
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1592.615959473
Atomization energy at 298.15 K (kcal/mol): -1602.277088037
Atomization enthalpy at 298.15 K (kcal/mol): -1611.760004045
Atomization free energy at 298.15 K (kcal/mol): -1476.767757929