Molecule SMILES: COC1=CON=CC1=N
Rotational constants A, B, C (GHz): 2.68541, 1.55261, 0.99003
Dipole moment mu (Debye): 1.9221
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1128.5563
Zero-point vibrational energy (Hartree): 0.112896
Internal energy at 0 K (Hartree): -453.899408
Internal energy at 298.15 K (Hartree): -453.891644
Enthalpy at 298.15 K (Hartree): -453.8907
Free energy at 298.15 K (Hartree): -453.931908
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1485.33262827
Atomization energy at 298.15 K (kcal/mol): -1493.792077099
Atomization enthalpy at 298.15 K (kcal/mol): -1502.089001097
Atomization free energy at 298.15 K (kcal/mol): -1382.3414586271