Molecule SMILES: C(CO)c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 4.72118, 0.80297, 0.71952
Dipole moment mu (Debye): 2.0004
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1530.4877
Zero-point vibrational energy (Hartree): 0.138018
Internal energy at 0 K (Hartree): -451.352759
Internal energy at 298.15 K (Hartree): -451.343793
Enthalpy at 298.15 K (Hartree): -451.342848
Free energy at 298.15 K (Hartree): -451.387497
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -1608.596731176
Atomization energy at 298.15 K (kcal/mol): -1618.078392166
Atomization enthalpy at 298.15 K (kcal/mol): -1627.560680665
Atomization free energy at 298.15 K (kcal/mol): -1493.278774737