Molecule SMILES: COC1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.02758, 1.51952, 0.98509
Dipole moment mu (Debye): 6.1799
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1196.8365
Zero-point vibrational energy (Hartree): 0.122066
Internal energy at 0 K (Hartree): -437.887609
Internal energy at 298.15 K (Hartree): -437.878646
Enthalpy at 298.15 K (Hartree): -437.877702
Free energy at 298.15 K (Hartree): -437.922143
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1626.5328209231
Atomization energy at 298.15 K (kcal/mol): -1635.1290667141
Atomization enthalpy at 298.15 K (kcal/mol): -1644.018986717
Atomization free energy at 298.15 K (kcal/mol): -1518.4406306191