Molecule SMILES: CC1C2C(O)CC12C#N
Rotational constants A, B, C (GHz): 2.95375, 1.25299, 1.03848
Dipole moment mu (Debye): 4.3113
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1176.2247
Zero-point vibrational energy (Hartree): 0.147475
Internal energy at 0 K (Hartree): -401.936912
Internal energy at 298.15 K (Hartree): -401.928153
Enthalpy at 298.15 K (Hartree): -401.927209
Free energy at 298.15 K (Hartree): -401.970086
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1793.8041299991
Atomization energy at 298.15 K (kcal/mol): -1804.306120623
Atomization enthalpy at 298.15 K (kcal/mol): -1814.382032636
Atomization free energy at 298.15 K (kcal/mol): -1671.743589355