Molecule SMILES: OC(C=O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.5435, 1.16048, 0.91136
Dipole moment mu (Debye): 3.3369
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1257.2042
Zero-point vibrational energy (Hartree): 0.122732
Internal energy at 0 K (Hartree): -437.890446
Internal energy at 298.15 K (Hartree): -437.881573
Enthalpy at 298.15 K (Hartree): -437.880629
Free energy at 298.15 K (Hartree): -437.924853
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1628.3130639561
Atomization energy at 298.15 K (kcal/mol): -1636.965785557
Atomization enthalpy at 298.15 K (kcal/mol): -1645.85570556
Atomization free energy at 298.15 K (kcal/mol): -1520.141180009