Molecule SMILES: OC1C2CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.7477, 1.51067, 1.31842
Dipole moment mu (Debye): 3.8141
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1001.1602
Zero-point vibrational energy (Hartree): 0.125207
Internal energy at 0 K (Hartree): -437.87502
Internal energy at 298.15 K (Hartree): -437.867432
Enthalpy at 298.15 K (Hartree): -437.866488
Free energy at 298.15 K (Hartree): -437.906909
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1618.6331101221
Atomization energy at 298.15 K (kcal/mol): -1628.092180788
Atomization enthalpy at 298.15 K (kcal/mol): -1636.982100791
Atomization free energy at 298.15 K (kcal/mol): -1508.881158513