Molecule SMILES: CCCC1CNC1=O
Rotational constants A, B, C (GHz): 3.8773, 1.20593, 0.98637
Dipole moment mu (Debye): 3.402
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1219.3799
Zero-point vibrational energy (Hartree): 0.16553
Internal energy at 0 K (Hartree): -365.094482
Internal energy at 298.15 K (Hartree): -365.085715
Enthalpy at 298.15 K (Hartree): -365.084771
Free energy at 298.15 K (Hartree): -365.128363
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1796.1861541631
Atomization energy at 298.15 K (kcal/mol): -1807.5710499501
Atomization enthalpy at 298.15 K (kcal/mol): -1818.240585477
Atomization free energy at 298.15 K (kcal/mol): -1670.325419015