Molecule SMILES: CCC1=NC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.82211, 1.22732, 1.09777
Dipole moment mu (Debye): 1.5176
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1191.366
Zero-point vibrational energy (Hartree): 0.17268
Internal energy at 0 K (Hartree): -403.158142
Internal energy at 298.15 K (Hartree): -403.150164
Enthalpy at 298.15 K (Hartree): -403.14922
Free energy at 298.15 K (Hartree): -403.191162
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1932.285326155
Atomization energy at 298.15 K (kcal/mol): -1945.0545067961
Atomization enthalpy at 298.15 K (kcal/mol): -1956.316410819
Atomization free energy at 298.15 K (kcal/mol): -1796.7571873531