Molecule SMILES: CC12NC1C(C)(O)C=C2
Rotational constants A, B, C (GHz): 3.00969, 1.33885, 1.26942
Dipole moment mu (Debye): 2.7082
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1117.5577
Zero-point vibrational energy (Hartree): 0.170359
Internal energy at 0 K (Hartree): -403.138999
Internal energy at 298.15 K (Hartree): -403.130278
Enthalpy at 298.15 K (Hartree): -403.129334
Free energy at 298.15 K (Hartree): -403.171563
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1920.2729213681
Atomization energy at 298.15 K (kcal/mol): -1932.575862822
Atomization enthalpy at 298.15 K (kcal/mol): -1943.837766845
Atomization free energy at 298.15 K (kcal/mol): -1784.458638462