Molecule SMILES: CC12CC(C#N)C1CO2
Rotational constants A, B, C (GHz): 3.4754, 1.26088, 1.09393
Dipole moment mu (Debye): 4.3473
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1134.8145
Zero-point vibrational energy (Hartree): 0.147547
Internal energy at 0 K (Hartree): -401.937451
Internal energy at 298.15 K (Hartree): -401.929156
Enthalpy at 298.15 K (Hartree): -401.928211
Free energy at 298.15 K (Hartree): -401.970583
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1794.14235735
Atomization energy at 298.15 K (kcal/mol): -1804.93551215
Atomization enthalpy at 298.15 K (kcal/mol): -1815.010796654
Atomization free energy at 298.15 K (kcal/mol): -1672.055461328