Molecule SMILES: CC1C2CC(C#N)C12O
Rotational constants A, B, C (GHz): 2.12489, 1.4846, 1.32244
Dipole moment mu (Debye): 3.2509
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1085.0077
Zero-point vibrational energy (Hartree): 0.147109
Internal energy at 0 K (Hartree): -401.933289
Internal energy at 298.15 K (Hartree): -401.924519
Enthalpy at 298.15 K (Hartree): -401.923575
Free energy at 298.15 K (Hartree): -401.966407
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1791.5306648921
Atomization energy at 298.15 K (kcal/mol): -1802.025752917
Atomization enthalpy at 298.15 K (kcal/mol): -1812.10166493
Atomization free energy at 298.15 K (kcal/mol): -1669.4349837441