Molecule SMILES: CC12NC1CC=CC2O
Rotational constants A, B, C (GHz): 2.25718, 1.82714, 1.23806
Dipole moment mu (Debye): 2.4138
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1074.5332
Zero-point vibrational energy (Hartree): 0.1725
Internal energy at 0 K (Hartree): -403.143855
Internal energy at 298.15 K (Hartree): -403.135591
Enthalpy at 298.15 K (Hartree): -403.134647
Free energy at 298.15 K (Hartree): -403.176212
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1923.320105072
Atomization energy at 298.15 K (kcal/mol): -1935.909818139
Atomization enthalpy at 298.15 K (kcal/mol): -1947.171722162
Atomization free energy at 298.15 K (kcal/mol): -1787.3759278031