Molecule SMILES: N#CC1C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.2834, 1.76814, 1.22184
Dipole moment mu (Debye): 5.0675
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1028.2912
Zero-point vibrational energy (Hartree): 0.124033
Internal energy at 0 K (Hartree): -400.700624
Internal energy at 298.15 K (Hartree): -400.693013
Enthalpy at 298.15 K (Hartree): -400.692068
Free energy at 298.15 K (Hartree): -400.732896
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1645.873903321
Atomization energy at 298.15 K (kcal/mol): -1655.319168789
Atomization enthalpy at 298.15 K (kcal/mol): -1664.208461283
Atomization free energy at 298.15 K (kcal/mol): -1536.618311331