Molecule SMILES: CCCn1nc(nn1)O
Rotational constants A, B, C (GHz): 4.9819, 0.8389, 0.75776
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1501.9647
Zero-point vibrational energy (Hartree): 0.136962
Internal energy at 0 K (Hartree): -451.323058
Internal energy at 298.15 K (Hartree): -451.314458
Enthalpy at 298.15 K (Hartree): -451.313514
Free energy at 298.15 K (Hartree): -451.357387
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1589.959086367
Atomization energy at 298.15 K (kcal/mol): -1599.670415651
Atomization enthalpy at 298.15 K (kcal/mol): -1609.153331659
Atomization free energy at 298.15 K (kcal/mol): -1474.384478747