Molecule SMILES: OC1CCC1CNC=O
Rotational constants A, B, C (GHz): 3.34678, 0.87714, 0.82731
Dipole moment mu (Debye): 3.6374
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1458.3195
Zero-point vibrational energy (Hartree): 0.170731
Internal energy at 0 K (Hartree): -440.294589
Internal energy at 298.15 K (Hartree): -440.284931
Enthalpy at 298.15 K (Hartree): -440.283987
Free energy at 298.15 K (Hartree): -440.330349
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1881.231193915
Atomization energy at 298.15 K (kcal/mol): -1892.9455319271
Atomization enthalpy at 298.15 K (kcal/mol): -1904.20743595
Atomization free energy at 298.15 K (kcal/mol): -1747.166406101