Molecule SMILES: CCCN(C=N)C(=O)C
Rotational constants A, B, C (GHz): 2.04697, 1.20222, 0.80966
Dipole moment mu (Debye): 2.1088
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1463.5395
Zero-point vibrational energy (Hartree): 0.181703
Internal energy at 0 K (Hartree): -420.453101
Internal energy at 298.15 K (Hartree): -420.442749
Enthalpy at 298.15 K (Hartree): -420.441805
Free energy at 298.15 K (Hartree): -420.488891
Heat capacity at 298.15 K (cal/mol K): 37.042
Atomization energy at 0 K (kcal/mol): -1968.427962028
Atomization energy at 298.15 K (kcal/mol): -1980.595361538
Atomization enthalpy at 298.15 K (kcal/mol): -1992.450261566
Atomization free energy at 298.15 K (kcal/mol): -1827.6444353511