Molecule SMILES: CC1C2NC3C2OC13C
Rotational constants A, B, C (GHz): 2.19511, 2.17642, 1.52557
Dipole moment mu (Debye): 0.9317
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 967.2965
Zero-point vibrational energy (Hartree): 0.17194
Internal energy at 0 K (Hartree): -403.097535
Internal energy at 298.15 K (Hartree): -403.089851
Enthalpy at 298.15 K (Hartree): -403.088907
Free energy at 298.15 K (Hartree): -403.129088
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1894.253888192
Atomization energy at 298.15 K (kcal/mol): -1907.2075564791
Atomization enthalpy at 298.15 K (kcal/mol): -1918.469460502
Atomization free energy at 298.15 K (kcal/mol): -1757.8051936871