Molecule SMILES: CCCC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.13558, 0.96416, 0.78164
Dipole moment mu (Debye): 3.0913
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1493.7402
Zero-point vibrational energy (Hartree): 0.171147
Internal energy at 0 K (Hartree): -403.20307
Internal energy at 298.15 K (Hartree): -403.193828
Enthalpy at 298.15 K (Hartree): -403.192884
Free energy at 298.15 K (Hartree): -403.237772
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1960.4780505071
Atomization energy at 298.15 K (kcal/mol): -1972.4540597721
Atomization enthalpy at 298.15 K (kcal/mol): -1983.715963795
Atomization free energy at 298.15 K (kcal/mol): -1826.0053818431