Molecule SMILES: CCCC1=CNC(=O)C1
Rotational constants A, B, C (GHz): 4.67623, 0.74903, 0.67751
Dipole moment mu (Debye): 3.4378
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1683.647
Zero-point vibrational energy (Hartree): 0.170827
Internal energy at 0 K (Hartree): -403.207722
Internal energy at 298.15 K (Hartree): -403.198356
Enthalpy at 298.15 K (Hartree): -403.197412
Free energy at 298.15 K (Hartree): -403.242579
Heat capacity at 298.15 K (cal/mol K): 34.365
Atomization energy at 0 K (kcal/mol): -1963.397222375
Atomization energy at 298.15 K (kcal/mol): -1975.2954205241
Atomization enthalpy at 298.15 K (kcal/mol): -1986.557324547
Atomization free energy at 298.15 K (kcal/mol): -1829.021817606