Molecule SMILES: C1C2(N1CC#N)COC2
Rotational constants A, B, C (GHz): 5.17202, 0.84182, 0.80125
Dipole moment mu (Debye): 2.8716
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1401.4707
Zero-point vibrational energy (Hartree): 0.135342
Internal energy at 0 K (Hartree): -417.953326
Internal energy at 298.15 K (Hartree): -417.944851
Enthalpy at 298.15 K (Hartree): -417.943907
Free energy at 298.15 K (Hartree): -417.987339
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1655.499891381
Atomization energy at 298.15 K (kcal/mol): -1665.2909143081
Atomization enthalpy at 298.15 K (kcal/mol): -1674.773830316
Atomization free energy at 298.15 K (kcal/mol): -1540.343204755