Molecule SMILES: N=C1OCCC1CC#N
Rotational constants A, B, C (GHz): 3.38357, 1.1186, 0.89798
Dipole moment mu (Debye): 6.2775
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1258.9265
Zero-point vibrational energy (Hartree): 0.137635
Internal energy at 0 K (Hartree): -418.045229
Internal energy at 298.15 K (Hartree): -418.036955
Enthalpy at 298.15 K (Hartree): -418.036011
Free energy at 298.15 K (Hartree): -418.078867
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1713.169851008
Atomization energy at 298.15 K (kcal/mol): -1723.087003244
Atomization enthalpy at 298.15 K (kcal/mol): -1732.569919252
Atomization free energy at 298.15 K (kcal/mol): -1597.777848507