Molecule SMILES: CCC1=NC2CC2CO1
Rotational constants A, B, C (GHz): 3.41376, 1.20834, 1.06999
Dipole moment mu (Debye): 1.7147
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1221.8968
Zero-point vibrational energy (Hartree): 0.172294
Internal energy at 0 K (Hartree): -403.15903
Internal energy at 298.15 K (Hartree): -403.150566
Enthalpy at 298.15 K (Hartree): -403.149622
Free energy at 298.15 K (Hartree): -403.192476
Heat capacity at 298.15 K (cal/mol K): 32.07
Atomization energy at 0 K (kcal/mol): -1932.842554147
Atomization energy at 298.15 K (kcal/mol): -1945.3067654141
Atomization enthalpy at 298.15 K (kcal/mol): -1956.568669437
Atomization free energy at 298.15 K (kcal/mol): -1797.581734179