Molecule SMILES: O=CC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.52291, 1.40825, 1.14733
Dipole moment mu (Debye): 3.8674
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1066.7043
Zero-point vibrational energy (Hartree): 0.099619
Internal energy at 0 K (Hartree): -436.657192
Internal energy at 298.15 K (Hartree): -436.649317
Enthalpy at 298.15 K (Hartree): -436.648372
Free energy at 298.15 K (Hartree): -436.690003
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1482.2866995841
Atomization energy at 298.15 K (kcal/mol): -1489.788569679
Atomization enthalpy at 298.15 K (kcal/mol): -1497.491870163
Atomization free energy at 298.15 K (kcal/mol): -1386.484273045