Molecule SMILES: CC1CC1(OC=N)C#N
Rotational constants A, B, C (GHz): 1.90041, 1.46014, 0.96454
Dipole moment mu (Debye): 3.7604
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1253.7411
Zero-point vibrational energy (Hartree): 0.134047
Internal energy at 0 K (Hartree): -418.001006
Internal energy at 298.15 K (Hartree): -417.991588
Enthalpy at 298.15 K (Hartree): -417.990644
Free energy at 298.15 K (Hartree): -418.035841
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1685.4195205011
Atomization energy at 298.15 K (kcal/mol): -1694.618802441
Atomization enthalpy at 298.15 K (kcal/mol): -1704.101718449
Atomization free energy at 298.15 K (kcal/mol): -1570.778646273