Molecule SMILES: Cc1ncnn1CCO
Rotational constants A, B, C (GHz): 3.13863, 1.05871, 0.84371
Dipole moment mu (Debye): 2.3001
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1352.5212
Zero-point vibrational energy (Hartree): 0.148706
Internal energy at 0 K (Hartree): -435.293332
Internal energy at 298.15 K (Hartree): -435.284203
Enthalpy at 298.15 K (Hartree): -435.283259
Free energy at 298.15 K (Hartree): -435.328416
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1719.909925177
Atomization energy at 298.15 K (kcal/mol): -1730.178482453
Atomization enthalpy at 298.15 K (kcal/mol): -1740.254394466
Atomization free energy at 298.15 K (kcal/mol): -1598.431712885