Molecule SMILES: Cn1nc(nn1)CCO
Rotational constants A, B, C (GHz): 5.41018, 0.7815, 0.72817
Dipole moment mu (Debye): 2.0817
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1545.4651
Zero-point vibrational energy (Hartree): 0.136538
Internal energy at 0 K (Hartree): -451.313034
Internal energy at 298.15 K (Hartree): -451.303965
Enthalpy at 298.15 K (Hartree): -451.303021
Free energy at 298.15 K (Hartree): -451.348395
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1583.668936151
Atomization energy at 298.15 K (kcal/mol): -1593.085963714
Atomization enthalpy at 298.15 K (kcal/mol): -1602.568879722
Atomization free energy at 298.15 K (kcal/mol): -1468.741917819