Molecule SMILES: N=COC1CC1CC#N
Rotational constants A, B, C (GHz): 3.99247, 0.761, 0.70002
Dipole moment mu (Debye): 4.7051
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1578.4142
Zero-point vibrational energy (Hartree): 0.135051
Internal energy at 0 K (Hartree): -417.999707
Internal energy at 298.15 K (Hartree): -417.990497
Enthalpy at 298.15 K (Hartree): -417.989552
Free energy at 298.15 K (Hartree): -418.035298
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1684.60438631
Atomization energy at 298.15 K (kcal/mol): -1693.934190122
Atomization enthalpy at 298.15 K (kcal/mol): -1703.416478621
Atomization free energy at 298.15 K (kcal/mol): -1570.437908886