Molecule SMILES: CC12NC1(C)C(O)C=C2
Rotational constants A, B, C (GHz): 2.3696, 1.68106, 1.25489
Dipole moment mu (Debye): 1.8702
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1082.9758
Zero-point vibrational energy (Hartree): 0.170464
Internal energy at 0 K (Hartree): -403.139883
Internal energy at 298.15 K (Hartree): -403.130897
Enthalpy at 298.15 K (Hartree): -403.129953
Free energy at 298.15 K (Hartree): -403.172854
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -1920.827639324
Atomization energy at 298.15 K (kcal/mol): -1932.9642908931
Atomization enthalpy at 298.15 K (kcal/mol): -1944.226194916
Atomization free energy at 298.15 K (kcal/mol): -1785.268752581