Molecule SMILES: CC1(CO)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.2956, 1.34967, 1.0
Dipole moment mu (Debye): 2.4753
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1209.1292
Zero-point vibrational energy (Hartree): 0.144763
Internal energy at 0 K (Hartree): -439.075359
Internal energy at 298.15 K (Hartree): -439.065325
Enthalpy at 298.15 K (Hartree): -439.064381
Free energy at 298.15 K (Hartree): -439.110004
Heat capacity at 298.15 K (cal/mol K): 36.421
Atomization energy at 0 K (kcal/mol): -1744.0050157591
Atomization energy at 298.15 K (kcal/mol): -1753.706304899
Atomization enthalpy at 298.15 K (kcal/mol): -1763.7822169121
Atomization free energy at 298.15 K (kcal/mol): -1622.611517182