Molecule SMILES: NC(C#N)C1(N)CC1O
Rotational constants A, B, C (GHz): 2.03342, 1.47303, 1.1651
Dipole moment mu (Debye): 4.4244
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1138.2318
Zero-point vibrational energy (Hartree): 0.147184
Internal energy at 0 K (Hartree): -435.239954
Internal energy at 298.15 K (Hartree): -435.230145
Enthalpy at 298.15 K (Hartree): -435.2292
Free energy at 298.15 K (Hartree): -435.274606
Heat capacity at 298.15 K (cal/mol K): 36.207
Atomization energy at 0 K (kcal/mol): -1686.414749775
Atomization energy at 298.15 K (kcal/mol): -1696.256600931
Atomization enthalpy at 298.15 K (kcal/mol): -1706.331885435
Atomization free energy at 298.15 K (kcal/mol): -1564.665453595