Molecule SMILES: CC1CC1C1OC1C#N
Rotational constants A, B, C (GHz): 3.42944, 0.98003, 0.83953
Dipole moment mu (Debye): 3.953
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1383.509
Zero-point vibrational energy (Hartree): 0.146496
Internal energy at 0 K (Hartree): -401.925018
Internal energy at 298.15 K (Hartree): -401.916054
Enthalpy at 298.15 K (Hartree): -401.91511
Free energy at 298.15 K (Hartree): -401.95952
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1786.3405379531
Atomization energy at 298.15 K (kcal/mol): -1796.713889232
Atomization enthalpy at 298.15 K (kcal/mol): -1806.789801245
Atomization free energy at 298.15 K (kcal/mol): -1665.1133292611