Molecule SMILES: CCC(C)N(C=N)C=O
Rotational constants A, B, C (GHz): 1.69438, 1.26752, 1.14821
Dipole moment mu (Debye): 2.0239
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1302.363
Zero-point vibrational energy (Hartree): 0.181467
Internal energy at 0 K (Hartree): -420.445262
Internal energy at 298.15 K (Hartree): -420.434853
Enthalpy at 298.15 K (Hartree): -420.433908
Free energy at 298.15 K (Hartree): -420.481209
Heat capacity at 298.15 K (cal/mol K): 37.068
Atomization energy at 0 K (kcal/mol): -1963.5089189771
Atomization energy at 298.15 K (kcal/mol): -1975.640550474
Atomization enthalpy at 298.15 K (kcal/mol): -1987.494822993
Atomization free energy at 298.15 K (kcal/mol): -1822.823911213