Molecule SMILES: CCC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.67275, 1.24565, 1.01756
Dipole moment mu (Debye): 4.9233
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1225.9884
Zero-point vibrational energy (Hartree): 0.146771
Internal energy at 0 K (Hartree): -401.922866
Internal energy at 298.15 K (Hartree): -401.914105
Enthalpy at 298.15 K (Hartree): -401.913161
Free energy at 298.15 K (Hartree): -401.956655
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1784.9901385851
Atomization energy at 298.15 K (kcal/mol): -1795.4908741911
Atomization enthalpy at 298.15 K (kcal/mol): -1805.566786204
Atomization free energy at 298.15 K (kcal/mol): -1663.3155159761