Molecule SMILES: N#CCN1CC1C1CO1
Rotational constants A, B, C (GHz): 4.75359, 0.79044, 0.71917
Dipole moment mu (Debye): 3.4378
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1510.1071
Zero-point vibrational energy (Hartree): 0.135024
Internal energy at 0 K (Hartree): -417.950633
Internal energy at 298.15 K (Hartree): -417.941905
Enthalpy at 298.15 K (Hartree): -417.94096
Free energy at 298.15 K (Hartree): -417.985359
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1653.810009644
Atomization energy at 298.15 K (kcal/mol): -1663.4422727941
Atomization enthalpy at 298.15 K (kcal/mol): -1672.924561293
Atomization free energy at 298.15 K (kcal/mol): -1539.100736935