Molecule SMILES: CC12CCC(O1)C2C#N
Rotational constants A, B, C (GHz): 2.82744, 1.55015, 1.22851
Dipole moment mu (Debye): 4.6138
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1051.6624
Zero-point vibrational energy (Hartree): 0.148445
Internal energy at 0 K (Hartree): -401.95418
Internal energy at 298.15 K (Hartree): -401.946299
Enthalpy at 298.15 K (Hartree): -401.945355
Free energy at 298.15 K (Hartree): -401.986303
Heat capacity at 298.15 K (cal/mol K): 30.709
Atomization energy at 0 K (kcal/mol): -1804.6399554111
Atomization energy at 298.15 K (kcal/mol): -1815.6928989371
Atomization enthalpy at 298.15 K (kcal/mol): -1825.76881095
Atomization free energy at 298.15 K (kcal/mol): -1681.9199028081