Molecule SMILES: N#CC1(CCO1)C1CN1
Rotational constants A, B, C (GHz): 2.21231, 1.67259, 1.17156
Dipole moment mu (Debye): 5.0216
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1078.8801
Zero-point vibrational energy (Hartree): 0.136464
Internal energy at 0 K (Hartree): -417.965469
Internal energy at 298.15 K (Hartree): -417.95712
Enthalpy at 298.15 K (Hartree): -417.956176
Free energy at 298.15 K (Hartree): -417.999032
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1663.119733168
Atomization energy at 298.15 K (kcal/mol): -1672.989822229
Atomization enthalpy at 298.15 K (kcal/mol): -1682.472738237
Atomization free energy at 298.15 K (kcal/mol): -1547.680667492