Molecule SMILES: CCn1nc(nn1)O
Rotational constants A, B, C (GHz): 5.39954, 1.41975, 1.20848
Dipole moment mu (Debye): 1.7062
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 975.378
Zero-point vibrational energy (Hartree): 0.108539
Internal energy at 0 K (Hartree): -412.034342
Internal energy at 298.15 K (Hartree): -412.027109
Enthalpy at 298.15 K (Hartree): -412.026164
Free energy at 298.15 K (Hartree): -412.066455
Heat capacity at 298.15 K (cal/mol K): 25.742
Atomization energy at 0 K (kcal/mol): -1312.977868785
Atomization energy at 298.15 K (kcal/mol): -1320.880717131
Atomization enthalpy at 298.15 K (kcal/mol): -1328.584645124
Atomization free energy at 298.15 K (kcal/mol): -1218.510781398