Molecule SMILES: OC1CC1C(=O)CC#N
Rotational constants A, B, C (GHz): 4.26796, 0.87691, 0.80637
Dipole moment mu (Debye): 5.7627
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1391.7286
Zero-point vibrational energy (Hartree): 0.122597
Internal energy at 0 K (Hartree): -437.899467
Internal energy at 298.15 K (Hartree): -437.890657
Enthalpy at 298.15 K (Hartree): -437.889713
Free energy at 298.15 K (Hartree): -437.933965
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1633.9738226451
Atomization energy at 298.15 K (kcal/mol): -1642.6660773131
Atomization enthalpy at 298.15 K (kcal/mol): -1651.555997316
Atomization free energy at 298.15 K (kcal/mol): -1525.859042017