Molecule SMILES: CCC(=O)NC=NCC
Rotational constants A, B, C (GHz): 5.39799, 0.60393, 0.55052
Dipole moment mu (Debye): 1.7239
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 2062.5763
Zero-point vibrational energy (Hartree): 0.180799
Internal energy at 0 K (Hartree): -420.456324
Internal energy at 298.15 K (Hartree): -420.445543
Enthalpy at 298.15 K (Hartree): -420.444599
Free energy at 298.15 K (Hartree): -420.493664
Heat capacity at 298.15 K (cal/mol K): 37.53
Atomization energy at 0 K (kcal/mol): -1970.450423535
Atomization energy at 298.15 K (kcal/mol): -1982.348621684
Atomization enthalpy at 298.15 K (kcal/mol): -1994.203521712
Atomization free energy at 298.15 K (kcal/mol): -1830.639535808