Molecule SMILES: CCN=C(C)N(C)C=O
Rotational constants A, B, C (GHz): 3.51261, 0.84491, 0.71734
Dipole moment mu (Debye): 3.443
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1617.7261
Zero-point vibrational energy (Hartree): 0.180639
Internal energy at 0 K (Hartree): -420.44245
Internal energy at 298.15 K (Hartree): -420.431714
Enthalpy at 298.15 K (Hartree): -420.430769
Free energy at 298.15 K (Hartree): -420.479833
Heat capacity at 298.15 K (cal/mol K): 37.654
Atomization energy at 0 K (kcal/mol): -1961.744363669
Atomization energy at 298.15 K (kcal/mol): -1973.670799723
Atomization enthalpy at 298.15 K (kcal/mol): -1985.525072242
Atomization free energy at 298.15 K (kcal/mol): -1821.960458829