Molecule SMILES: OC(CC#N)C1CC1O
Rotational constants A, B, C (GHz): 4.15457, 0.85143, 0.7716
Dipole moment mu (Debye): 4.1752
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1448.1701
Zero-point vibrational energy (Hartree): 0.146539
Internal energy at 0 K (Hartree): -439.073889
Internal energy at 298.15 K (Hartree): -439.064629
Enthalpy at 298.15 K (Hartree): -439.063685
Free energy at 298.15 K (Hartree): -439.108464
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1743.0825775291
Atomization energy at 298.15 K (kcal/mol): -1753.2695586351
Atomization enthalpy at 298.15 K (kcal/mol): -1763.345470648
Atomization free energy at 298.15 K (kcal/mol): -1621.6451533221