Molecule SMILES: CC1C(O)C1CNC=O
Rotational constants A, B, C (GHz): 3.35649, 0.85998, 0.77898
Dipole moment mu (Debye): 5.1239
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1512.273
Zero-point vibrational energy (Hartree): 0.170266
Internal energy at 0 K (Hartree): -440.292866
Internal energy at 298.15 K (Hartree): -440.282892
Enthalpy at 298.15 K (Hartree): -440.281948
Free energy at 298.15 K (Hartree): -440.328715
Heat capacity at 298.15 K (cal/mol K): 35.775
Atomization energy at 0 K (kcal/mol): -1880.1499959081
Atomization energy at 298.15 K (kcal/mol): -1891.666041076
Atomization enthalpy at 298.15 K (kcal/mol): -1902.927945099
Atomization free energy at 298.15 K (kcal/mol): -1746.141056395