Molecule SMILES: CCC(=N)N(CC)C=O
Rotational constants A, B, C (GHz): 2.11467, 1.27753, 0.85762
Dipole moment mu (Debye): 1.1427
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1411.3625
Zero-point vibrational energy (Hartree): 0.181867
Internal energy at 0 K (Hartree): -420.44803
Internal energy at 298.15 K (Hartree): -420.437865
Enthalpy at 298.15 K (Hartree): -420.436921
Free energy at 298.15 K (Hartree): -420.48355
Heat capacity at 298.15 K (cal/mol K): 36.817
Atomization energy at 0 K (kcal/mol): -1965.2458638891
Atomization energy at 298.15 K (kcal/mol): -1977.530607582
Atomization enthalpy at 298.15 K (kcal/mol): -1989.38550761
Atomization free energy at 298.15 K (kcal/mol): -1824.292909782