Molecule SMILES: CC12CC1OC2CC#N
Rotational constants A, B, C (GHz): 2.79347, 1.25125, 1.01156
Dipole moment mu (Debye): 3.0739
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1198.9591
Zero-point vibrational energy (Hartree): 0.146684
Internal energy at 0 K (Hartree): -401.925712
Internal energy at 298.15 K (Hartree): -401.917039
Enthalpy at 298.15 K (Hartree): -401.916094
Free energy at 298.15 K (Hartree): -401.959487
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1786.776029199
Atomization energy at 298.15 K (kcal/mol): -1797.331985597
Atomization enthalpy at 298.15 K (kcal/mol): -1807.407270101
Atomization free energy at 298.15 K (kcal/mol): -1665.0926214641