Molecule SMILES: CN1CC2OC2C1C#N
Rotational constants A, B, C (GHz): 2.39867, 1.71158, 1.11672
Dipole moment mu (Debye): 5.3288
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1077.708
Zero-point vibrational energy (Hartree): 0.136235
Internal energy at 0 K (Hartree): -417.989482
Internal energy at 298.15 K (Hartree): -417.981426
Enthalpy at 298.15 K (Hartree): -417.980482
Free energy at 298.15 K (Hartree): -418.022217
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1678.1881067851
Atomization energy at 298.15 K (kcal/mol): -1688.242055983
Atomization enthalpy at 298.15 K (kcal/mol): -1697.724971991
Atomization free energy at 298.15 K (kcal/mol): -1562.229463657