Molecule SMILES: NC(CC1(O)CC1)C#N
Rotational constants A, B, C (GHz): 3.4987, 0.91774, 0.85249
Dipole moment mu (Debye): 2.4066
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1393.8469
Zero-point vibrational energy (Hartree): 0.15929
Internal energy at 0 K (Hartree): -419.197354
Internal energy at 298.15 K (Hartree): -419.187989
Enthalpy at 298.15 K (Hartree): -419.187044
Free energy at 298.15 K (Hartree): -419.231697
Heat capacity at 298.15 K (cal/mol K): 35.209
Atomization energy at 0 K (kcal/mol): -1808.2870377191
Atomization energy at 298.15 K (kcal/mol): -1819.296683124
Atomization enthalpy at 298.15 K (kcal/mol): -1829.964963633
Atomization free energy at 298.15 K (kcal/mol): -1679.966467291