Molecule SMILES: CC1COC2CC12C#N
Rotational constants A, B, C (GHz): 2.40664, 1.56811, 1.17017
Dipole moment mu (Debye): 3.7251
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1091.4011
Zero-point vibrational energy (Hartree): 0.148572
Internal energy at 0 K (Hartree): -401.956852
Internal energy at 298.15 K (Hartree): -401.948707
Enthalpy at 298.15 K (Hartree): -401.947763
Free energy at 298.15 K (Hartree): -401.989425
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1806.3166594591
Atomization energy at 298.15 K (kcal/mol): -1817.2039406091
Atomization enthalpy at 298.15 K (kcal/mol): -1827.279852622
Atomization free energy at 298.15 K (kcal/mol): -1683.878985906