Molecule SMILES: CC1(OCC1C#N)C#N
Rotational constants A, B, C (GHz): 2.67318, 1.263, 1.14311
Dipole moment mu (Debye): 1.8963
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.3005
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1107.5096
Zero-point vibrational energy (Hartree): 0.111496
Internal energy at 0 K (Hartree): -416.81164
Internal energy at 298.15 K (Hartree): -416.80292
Enthalpy at 298.15 K (Hartree): -416.801976
Free energy at 298.15 K (Hartree): -416.845705
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1566.9332711211
Atomization energy at 298.15 K (kcal/mol): -1574.793448855
Atomization enthalpy at 298.15 K (kcal/mol): -1583.090372853
Atomization free energy at 298.15 K (kcal/mol): -1465.180176735