Molecule SMILES: OC(C#N)C1CC2CC12
Rotational constants A, B, C (GHz): 2.91404, 1.21041, 0.96324
Dipole moment mu (Debye): 3.6602
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1225.7255
Zero-point vibrational energy (Hartree): 0.147832
Internal energy at 0 K (Hartree): -401.922594
Internal energy at 298.15 K (Hartree): -401.914088
Enthalpy at 298.15 K (Hartree): -401.913144
Free energy at 298.15 K (Hartree): -401.956131
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1784.819456137
Atomization energy at 298.15 K (kcal/mol): -1795.480206538
Atomization enthalpy at 298.15 K (kcal/mol): -1805.556118551
Atomization free energy at 298.15 K (kcal/mol): -1662.9867012601