Molecule SMILES: OC1C(C#N)C1N1CC1
Rotational constants A, B, C (GHz): 2.31919, 1.43787, 1.10435
Dipole moment mu (Debye): 5.4055
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1137.7174
Zero-point vibrational energy (Hartree): 0.135521
Internal energy at 0 K (Hartree): -417.96379
Internal energy at 298.15 K (Hartree): -417.955244
Enthalpy at 298.15 K (Hartree): -417.954299
Free energy at 298.15 K (Hartree): -417.997574
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1662.0661455571
Atomization energy at 298.15 K (kcal/mol): -1671.812615345
Atomization enthalpy at 298.15 K (kcal/mol): -1681.294903844
Atomization free energy at 298.15 K (kcal/mol): -1546.76575937