Molecule SMILES: CC12CC1(COC2)C#N
Rotational constants A, B, C (GHz): 2.51208, 1.5892, 1.19698
Dipole moment mu (Debye): 3.3407
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1069.5004
Zero-point vibrational energy (Hartree): 0.148524
Internal energy at 0 K (Hartree): -401.964261
Internal energy at 298.15 K (Hartree): -401.95606
Enthalpy at 298.15 K (Hartree): -401.955116
Free energy at 298.15 K (Hartree): -401.996752
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1810.9658736401
Atomization energy at 298.15 K (kcal/mol): -1821.818014286
Atomization enthalpy at 298.15 K (kcal/mol): -1831.893926299
Atomization free energy at 298.15 K (kcal/mol): -1688.4767443491