Molecule SMILES: OC1CC11CCC1C#N
Rotational constants A, B, C (GHz): 2.32915, 1.38127, 1.10164
Dipole moment mu (Debye): 3.9073
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1158.9017
Zero-point vibrational energy (Hartree): 0.147309
Internal energy at 0 K (Hartree): -401.932934
Internal energy at 298.15 K (Hartree): -401.924247
Enthalpy at 298.15 K (Hartree): -401.923303
Free energy at 298.15 K (Hartree): -401.966463
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1791.3078991971
Atomization energy at 298.15 K (kcal/mol): -1801.8550704691
Atomization enthalpy at 298.15 K (kcal/mol): -1811.930982482
Atomization free energy at 298.15 K (kcal/mol): -1669.4701242481