Molecule SMILES: COC1C2C=CC1N2C
Rotational constants A, B, C (GHz): 3.71194, 1.23326, 1.16696
Dipole moment mu (Debye): 0.8533
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1160.3243
Zero-point vibrational energy (Hartree): 0.170636
Internal energy at 0 K (Hartree): -403.078384
Internal energy at 298.15 K (Hartree): -403.069949
Enthalpy at 298.15 K (Hartree): -403.069005
Free energy at 298.15 K (Hartree): -403.111325
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1882.2364633331
Atomization energy at 298.15 K (kcal/mol): -1894.718872361
Atomization enthalpy at 298.15 K (kcal/mol): -1905.980776384
Atomization free energy at 298.15 K (kcal/mol): -1746.6587513201