Molecule SMILES: C1CC1(C=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.4645, 1.44919, 0.9805
Dipole moment mu (Debye): 2.7207
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1132.025
Zero-point vibrational energy (Hartree): 0.098672
Internal energy at 0 K (Hartree): -436.701813
Internal energy at 298.15 K (Hartree): -436.693173
Enthalpy at 298.15 K (Hartree): -436.692229
Free energy at 298.15 K (Hartree): -436.735951
Heat capacity at 298.15 K (cal/mol K): 30.165
Atomization energy at 0 K (kcal/mol): -1510.2867786731
Atomization energy at 298.15 K (kcal/mol): -1517.308604383
Atomization enthalpy at 298.15 K (kcal/mol): -1525.012532376
Atomization free energy at 298.15 K (kcal/mol): -1415.3170565771