Molecule SMILES: CC1(OC1CO)C#N
Rotational constants A, B, C (GHz): 4.36822, 1.20602, 1.07766
Dipole moment mu (Debye): 3.5172
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1086.2015
Zero-point vibrational energy (Hartree): 0.116709
Internal energy at 0 K (Hartree): -399.784084
Internal energy at 298.15 K (Hartree): -399.775497
Enthalpy at 298.15 K (Hartree): -399.774553
Free energy at 298.15 K (Hartree): -399.817507
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1465.4180026461
Atomization energy at 298.15 K (kcal/mol): -1473.361011568
Atomization enthalpy at 298.15 K (kcal/mol): -1481.658563075
Atomization free energy at 298.15 K (kcal/mol): -1365.755768248