Molecule SMILES: CCC(C)N=C(N)C=O
Rotational constants A, B, C (GHz): 2.70969, 0.88303, 0.7567
Dipole moment mu (Debye): 2.5236
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1585.7901
Zero-point vibrational energy (Hartree): 0.180111
Internal energy at 0 K (Hartree): -420.435085
Internal energy at 298.15 K (Hartree): -420.424375
Enthalpy at 298.15 K (Hartree): -420.423431
Free energy at 298.15 K (Hartree): -420.471231
Heat capacity at 298.15 K (cal/mol K): 38.623
Atomization energy at 0 K (kcal/mol): -1957.1227598841
Atomization energy at 298.15 K (kcal/mol): -1969.065511172
Atomization enthalpy at 298.15 K (kcal/mol): -1980.9204112
Atomization free energy at 298.15 K (kcal/mol): -1816.562626411