Molecule SMILES: CC1(CC2CC12O)C#N
Rotational constants A, B, C (GHz): 2.41522, 1.52533, 1.33917
Dipole moment mu (Debye): 4.7986
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1050.7076
Zero-point vibrational energy (Hartree): 0.146496
Internal energy at 0 K (Hartree): -401.932231
Internal energy at 298.15 K (Hartree): -401.923451
Enthalpy at 298.15 K (Hartree): -401.922507
Free energy at 298.15 K (Hartree): -401.96512
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1790.8667603701
Atomization energy at 298.15 K (kcal/mol): -1801.3555733051
Atomization enthalpy at 298.15 K (kcal/mol): -1811.431485318
Atomization free energy at 298.15 K (kcal/mol): -1668.6273796611