Molecule SMILES: COC1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.95765, 1.08956, 0.92238
Dipole moment mu (Debye): 2.3488
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1301.7316
Zero-point vibrational energy (Hartree): 0.172268
Internal energy at 0 K (Hartree): -403.117683
Internal energy at 298.15 K (Hartree): -403.109308
Enthalpy at 298.15 K (Hartree): -403.108364
Free energy at 298.15 K (Hartree): -403.150867
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -1906.8969395241
Atomization energy at 298.15 K (kcal/mol): -1919.416999092
Atomization enthalpy at 298.15 K (kcal/mol): -1930.678903115
Atomization free energy at 298.15 K (kcal/mol): -1771.471712198