Molecule SMILES: OC1(CC#N)COC1=N
Rotational constants A, B, C (GHz): 2.80374, 1.29074, 1.1122
Dipole moment mu (Debye): 4.2059
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1101.0046
Zero-point vibrational energy (Hartree): 0.111566
Internal energy at 0 K (Hartree): -453.947382
Internal energy at 298.15 K (Hartree): -453.938718
Enthalpy at 298.15 K (Hartree): -453.937774
Free energy at 298.15 K (Hartree): -453.981217
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1515.4367450361
Atomization energy at 298.15 K (kcal/mol): -1523.331435765
Atomization enthalpy at 298.15 K (kcal/mol): -1531.628359763
Atomization free energy at 298.15 K (kcal/mol): -1413.2832999081