Molecule SMILES: OC1CC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.35807, 1.20177, 1.03308
Dipole moment mu (Debye): 4.2037
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1150.8784
Zero-point vibrational energy (Hartree): 0.138234
Internal energy at 0 K (Hartree): -418.004536
Internal energy at 298.15 K (Hartree): -417.996712
Enthalpy at 298.15 K (Hartree): -417.995768
Free energy at 298.15 K (Hartree): -418.03713
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1687.634627271
Atomization energy at 298.15 K (kcal/mol): -1697.834158557
Atomization enthalpy at 298.15 K (kcal/mol): -1707.317074565
Atomization free energy at 298.15 K (kcal/mol): -1571.587505374