Molecule SMILES: CC12CC1(OC=N2)C#N
Rotational constants A, B, C (GHz): 2.62884, 1.70382, 1.28034
Dipole moment mu (Debye): 3.001
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 984.1019
Zero-point vibrational energy (Hartree): 0.112694
Internal energy at 0 K (Hartree): -416.819002
Internal energy at 298.15 K (Hartree): -416.811319
Enthalpy at 298.15 K (Hartree): -416.810375
Free energy at 298.15 K (Hartree): -416.851075
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1571.5529923791
Atomization energy at 298.15 K (kcal/mol): -1580.0638969461
Atomization enthalpy at 298.15 K (kcal/mol): -1588.3608209441
Atomization free energy at 298.15 K (kcal/mol): -1468.549900065