Molecule SMILES: c1cn2c(c1O)CC=C2
Rotational constants A, B, C (GHz): 3.27191, 1.64182, 1.10064
Dipole moment mu (Debye): 1.0854
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1040.5433
Zero-point vibrational energy (Hartree): 0.126338
Internal energy at 0 K (Hartree): -400.784776
Internal energy at 298.15 K (Hartree): -400.777544
Enthalpy at 298.15 K (Hartree): -400.7766
Free energy at 298.15 K (Hartree): -400.816187
Heat capacity at 298.15 K (cal/mol K): 28.697
Atomization energy at 0 K (kcal/mol): -1698.6800406891
Atomization energy at 298.15 K (kcal/mol): -1708.3631320681
Atomization enthalpy at 298.15 K (kcal/mol): -1717.253052071
Atomization free energy at 298.15 K (kcal/mol): -1588.8841634501