Molecule SMILES: CC1C2C3N2C1C3(C)O
Rotational constants A, B, C (GHz): 2.62985, 1.74968, 1.33687
Dipole moment mu (Debye): 1.5827
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1034.3728
Zero-point vibrational energy (Hartree): 0.170514
Internal energy at 0 K (Hartree): -403.095234
Internal energy at 298.15 K (Hartree): -403.086801
Enthalpy at 298.15 K (Hartree): -403.085857
Free energy at 298.15 K (Hartree): -403.127471
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1892.809989983
Atomization energy at 298.15 K (kcal/mol): -1905.293654029
Atomization enthalpy at 298.15 K (kcal/mol): -1916.555558052
Atomization free energy at 298.15 K (kcal/mol): -1756.7905116341