Molecule SMILES: CC12CC(CC1O2)C#N
Rotational constants A, B, C (GHz): 3.86612, 1.09028, 0.95408
Dipole moment mu (Debye): 3.658
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1239.7173
Zero-point vibrational energy (Hartree): 0.148191
Internal energy at 0 K (Hartree): -401.972483
Internal energy at 298.15 K (Hartree): -401.964265
Enthalpy at 298.15 K (Hartree): -401.963321
Free energy at 298.15 K (Hartree): -402.005225
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1816.1252526381
Atomization energy at 298.15 K (kcal/mol): -1826.9667256311
Atomization enthalpy at 298.15 K (kcal/mol): -1837.042637644
Atomization free energy at 298.15 K (kcal/mol): -1693.7936281061