Molecule SMILES: C1CN1C(=O)NCCO
Rotational constants A, B, C (GHz): 3.75914, 0.81831, 0.72679
Dipole moment mu (Debye): 2.4749
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1579.569
Zero-point vibrational energy (Hartree): 0.158913
Internal energy at 0 K (Hartree): -456.344978
Internal energy at 298.15 K (Hartree): -456.335154
Enthalpy at 298.15 K (Hartree): -456.33421
Free energy at 298.15 K (Hartree): -456.381619
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -1764.2465735721
Atomization energy at 298.15 K (kcal/mol): -1774.967564837
Atomization enthalpy at 298.15 K (kcal/mol): -1785.636472855
Atomization free energy at 298.15 K (kcal/mol): -1637.111995154