Molecule SMILES: CCC(=N)N(C)C(=O)C
Rotational constants A, B, C (GHz): 2.67462, 1.14938, 0.85023
Dipole moment mu (Debye): 3.9768
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1417.4364
Zero-point vibrational energy (Hartree): 0.180852
Internal energy at 0 K (Hartree): -420.444942
Internal energy at 298.15 K (Hartree): -420.434446
Enthalpy at 298.15 K (Hartree): -420.433502
Free energy at 298.15 K (Hartree): -420.480954
Heat capacity at 298.15 K (cal/mol K): 37.726
Atomization energy at 0 K (kcal/mol): -1963.308116097
Atomization energy at 298.15 K (kcal/mol): -1975.385154311
Atomization enthalpy at 298.15 K (kcal/mol): -1987.240054339
Atomization free energy at 298.15 K (kcal/mol): -1822.6638964181