Molecule SMILES: CCC1=NC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.14636, 1.00749, 0.92348
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1361.0299
Zero-point vibrational energy (Hartree): 0.171184
Internal energy at 0 K (Hartree): -403.164848
Internal energy at 298.15 K (Hartree): -403.155995
Enthalpy at 298.15 K (Hartree): -403.155051
Free energy at 298.15 K (Hartree): -403.199136
Heat capacity at 298.15 K (cal/mol K): 32.899
Atomization energy at 0 K (kcal/mol): -1936.493401509
Atomization energy at 298.15 K (kcal/mol): -1948.7135117751
Atomization enthalpy at 298.15 K (kcal/mol): -1959.975415798
Atomization free energy at 298.15 K (kcal/mol): -1801.760944119