Molecule SMILES: OCC12CC1C(N2)C#N
Rotational constants A, B, C (GHz): 3.51524, 1.01146, 0.94047
Dipole moment mu (Debye): 5.5578
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1270.2322
Zero-point vibrational energy (Hartree): 0.136197
Internal energy at 0 K (Hartree): -417.963497
Internal energy at 298.15 K (Hartree): -417.955005
Enthalpy at 298.15 K (Hartree): -417.954061
Free energy at 298.15 K (Hartree): -417.997031
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1661.8822854201
Atomization energy at 298.15 K (kcal/mol): -1671.6626406941
Atomization enthalpy at 298.15 K (kcal/mol): -1681.145556702
Atomization free energy at 298.15 K (kcal/mol): -1546.4250219831