Molecule SMILES: CCC(=NC)N(C)C=O
Rotational constants A, B, C (GHz): 1.7544, 1.4175, 0.98647
Dipole moment mu (Debye): 2.2735
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1330.5239
Zero-point vibrational energy (Hartree): 0.180479
Internal energy at 0 K (Hartree): -420.4331
Internal energy at 298.15 K (Hartree): -420.422382
Enthalpy at 298.15 K (Hartree): -420.421437
Free energy at 298.15 K (Hartree): -420.469072
Heat capacity at 298.15 K (cal/mol K): 37.646
Atomization energy at 0 K (kcal/mol): -1955.877154519
Atomization energy at 298.15 K (kcal/mol): -1967.8148857351
Atomization enthalpy at 298.15 K (kcal/mol): -1979.669158254
Atomization free energy at 298.15 K (kcal/mol): -1815.20783448