Molecule SMILES: N=C1OCC(CC#N)O1
Rotational constants A, B, C (GHz): 3.37254, 1.10893, 0.90856
Dipole moment mu (Debye): 6.2474
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1229.4073
Zero-point vibrational energy (Hartree): 0.1136
Internal energy at 0 K (Hartree): -453.97602
Internal energy at 298.15 K (Hartree): -453.968037
Enthalpy at 298.15 K (Hartree): -453.967092
Free energy at 298.15 K (Hartree): -454.009672
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1533.4073477781
Atomization energy at 298.15 K (kcal/mol): -1541.7293721361
Atomization enthalpy at 298.15 K (kcal/mol): -1550.025668625
Atomization free energy at 298.15 K (kcal/mol): -1431.139068503