Molecule SMILES: CCCC1C2NC2C1=O
Rotational constants A, B, C (GHz): 2.98179, 1.03151, 0.85873
Dipole moment mu (Debye): 3.5242
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1414.8334
Zero-point vibrational energy (Hartree): 0.170174
Internal energy at 0 K (Hartree): -403.122398
Internal energy at 298.15 K (Hartree): -403.113287
Enthalpy at 298.15 K (Hartree): -403.112343
Free energy at 298.15 K (Hartree): -403.156963
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -1909.855644459
Atomization energy at 298.15 K (kcal/mol): -1921.9138574031
Atomization enthalpy at 298.15 K (kcal/mol): -1933.175761426
Atomization free energy at 298.15 K (kcal/mol): -1775.2970070621