Molecule SMILES: N#CC1OC1CC1CC1
Rotational constants A, B, C (GHz): 3.34343, 0.91277, 0.82722
Dipole moment mu (Debye): 3.7307
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1423.5058
Zero-point vibrational energy (Hartree): 0.146923
Internal energy at 0 K (Hartree): -401.922544
Internal energy at 298.15 K (Hartree): -401.913745
Enthalpy at 298.15 K (Hartree): -401.912801
Free energy at 298.15 K (Hartree): -401.957235
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1784.788080687
Atomization energy at 298.15 K (kcal/mol): -1795.264970951
Atomization enthalpy at 298.15 K (kcal/mol): -1805.340882964
Atomization free energy at 298.15 K (kcal/mol): -1663.679471196