Molecule SMILES: OC1CC2(O)CC12C#N
Rotational constants A, B, C (GHz): 1.97159, 1.73341, 1.12119
Dipole moment mu (Debye): 2.9636
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1088.5555
Zero-point vibrational energy (Hartree): 0.123302
Internal energy at 0 K (Hartree): -437.865675
Internal energy at 298.15 K (Hartree): -437.85712
Enthalpy at 298.15 K (Hartree): -437.856175
Free energy at 298.15 K (Hartree): -437.898725
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1612.7690385171
Atomization energy at 298.15 K (kcal/mol): -1621.62130798
Atomization enthalpy at 298.15 K (kcal/mol): -1630.510600474
Atomization free energy at 298.15 K (kcal/mol): -1503.7456248571