Molecule SMILES: CCCC(=O)NC=NC
Rotational constants A, B, C (GHz): 6.88209, 0.53952, 0.50653
Dipole moment mu (Debye): 1.84
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 2226.5804
Zero-point vibrational energy (Hartree): 0.180595
Internal energy at 0 K (Hartree): -420.456323
Internal energy at 298.15 K (Hartree): -420.445425
Enthalpy at 298.15 K (Hartree): -420.444481
Free energy at 298.15 K (Hartree): -420.493885
Heat capacity at 298.15 K (cal/mol K): 37.517
Atomization energy at 0 K (kcal/mol): -1970.449796026
Atomization energy at 298.15 K (kcal/mol): -1982.274575622
Atomization enthalpy at 298.15 K (kcal/mol): -1994.12947565
Atomization free energy at 298.15 K (kcal/mol): -1830.778215297