Molecule SMILES: CCCOc1ncno1
Rotational constants A, B, C (GHz): 6.51532, 0.7521, 0.68287
Dipole moment mu (Debye): 2.8075
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1623.9281
Zero-point vibrational energy (Hartree): 0.136016
Internal energy at 0 K (Hartree): -455.147194
Internal energy at 298.15 K (Hartree): -455.138564
Enthalpy at 298.15 K (Hartree): -455.137619
Free energy at 298.15 K (Hartree): -455.181815
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1640.4779534301
Atomization energy at 298.15 K (kcal/mol): -1650.171084953
Atomization enthalpy at 298.15 K (kcal/mol): -1659.653373452
Atomization free energy at 298.15 K (kcal/mol): -1525.446768604