Molecule SMILES: CC1C2NC2C=CC1O
Rotational constants A, B, C (GHz): 2.33861, 1.79536, 1.36767
Dipole moment mu (Debye): 3.1802
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1030.5401
Zero-point vibrational energy (Hartree): 0.173394
Internal energy at 0 K (Hartree): -403.13891
Internal energy at 298.15 K (Hartree): -403.130982
Enthalpy at 298.15 K (Hartree): -403.130038
Free energy at 298.15 K (Hartree): -403.170786
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1920.217073067
Atomization energy at 298.15 K (kcal/mol): -1933.0176291581
Atomization enthalpy at 298.15 K (kcal/mol): -1944.279533181
Atomization free energy at 298.15 K (kcal/mol): -1783.9710639691