Molecule SMILES: CCC1(O)C(N)C1C#N
Rotational constants A, B, C (GHz): 1.88501, 1.47643, 1.12758
Dipole moment mu (Debye): 2.3492
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1191.1459
Zero-point vibrational energy (Hartree): 0.157722
Internal energy at 0 K (Hartree): -419.203378
Internal energy at 298.15 K (Hartree): -419.193272
Enthalpy at 298.15 K (Hartree): -419.192327
Free energy at 298.15 K (Hartree): -419.238231
Heat capacity at 298.15 K (cal/mol K): 37
Atomization energy at 0 K (kcal/mol): -1812.067151935
Atomization energy at 298.15 K (kcal/mol): -1822.611813171
Atomization enthalpy at 298.15 K (kcal/mol): -1833.28009368
Atomization free energy at 298.15 K (kcal/mol): -1684.066611097