Molecule SMILES: CC1OCC=CC2NC12
Rotational constants A, B, C (GHz): 2.42395, 1.7517, 1.1351
Dipole moment mu (Debye): 2.2704
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1114.2315
Zero-point vibrational energy (Hartree): 0.172472
Internal energy at 0 K (Hartree): -403.120888
Internal energy at 298.15 K (Hartree): -403.112719
Enthalpy at 298.15 K (Hartree): -403.111775
Free energy at 298.15 K (Hartree): -403.153688
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1908.908105869
Atomization energy at 298.15 K (kcal/mol): -1921.5574322911
Atomization enthalpy at 298.15 K (kcal/mol): -1932.819336314
Atomization free energy at 298.15 K (kcal/mol): -1773.241915087