Molecule SMILES: O=C1OC2C(CC12)C#N
Rotational constants A, B, C (GHz): 5.47751, 1.02704, 0.94291
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1166.3813
Zero-point vibrational energy (Hartree): 0.101867
Internal energy at 0 K (Hartree): -436.705249
Internal energy at 298.15 K (Hartree): -436.698018
Enthalpy at 298.15 K (Hartree): -436.697074
Free energy at 298.15 K (Hartree): -436.737537
Heat capacity at 298.15 K (cal/mol K): 26.556
Atomization energy at 0 K (kcal/mol): -1512.4428995971
Atomization energy at 298.15 K (kcal/mol): -1520.348885488
Atomization enthalpy at 298.15 K (kcal/mol): -1528.052813481
Atomization free energy at 298.15 K (kcal/mol): -1416.312285851