Molecule SMILES: CCn1nc(c(n1)O)C
Rotational constants A, B, C (GHz): 3.14359, 1.14725, 0.91044
Dipole moment mu (Debye): 1.2182
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1319.1344
Zero-point vibrational energy (Hartree): 0.147644
Internal energy at 0 K (Hartree): -435.28836
Internal energy at 298.15 K (Hartree): -435.279002
Enthalpy at 298.15 K (Hartree): -435.278058
Free energy at 298.15 K (Hartree): -435.323686
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1716.789950429
Atomization energy at 298.15 K (kcal/mol): -1726.914808144
Atomization enthalpy at 298.15 K (kcal/mol): -1736.990720157
Atomization free energy at 298.15 K (kcal/mol): -1595.463595315