Molecule SMILES: N#CC1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.41167, 1.40922, 1.33469
Dipole moment mu (Debye): 3.6533
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 997.7092
Zero-point vibrational energy (Hartree): 0.138505
Internal energy at 0 K (Hartree): -417.970629
Internal energy at 298.15 K (Hartree): -417.963487
Enthalpy at 298.15 K (Hartree): -417.962542
Free energy at 298.15 K (Hartree): -418.002326
Heat capacity at 298.15 K (cal/mol K): 27.995
Atomization energy at 0 K (kcal/mol): -1666.357679608
Atomization energy at 298.15 K (kcal/mol): -1676.985172032
Atomization enthalpy at 298.15 K (kcal/mol): -1686.467460531
Atomization free energy at 298.15 K (kcal/mol): -1549.747682138