Molecule SMILES: CCCC1C2NC1C2=O
Rotational constants A, B, C (GHz): 4.98317, 0.78334, 0.75999
Dipole moment mu (Debye): 2.0282
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1565.3221
Zero-point vibrational energy (Hartree): 0.170966
Internal energy at 0 K (Hartree): -403.096821
Internal energy at 298.15 K (Hartree): -403.088016
Enthalpy at 298.15 K (Hartree): -403.087072
Free energy at 298.15 K (Hartree): -403.13091
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -1893.805846766
Atomization energy at 298.15 K (kcal/mol): -1906.056077464
Atomization enthalpy at 298.15 K (kcal/mol): -1917.317981487
Atomization free energy at 298.15 K (kcal/mol): -1758.948515085