Molecule SMILES: OC1CC2NC2(C1)C#N
Rotational constants A, B, C (GHz): 3.44083, 1.15894, 0.99415
Dipole moment mu (Debye): 3.9531
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1184.7761
Zero-point vibrational energy (Hartree): 0.137369
Internal energy at 0 K (Hartree): -418.00218
Internal energy at 298.15 K (Hartree): -417.994123
Enthalpy at 298.15 K (Hartree): -417.993178
Free energy at 298.15 K (Hartree): -418.034985
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1686.1562160671
Atomization energy at 298.15 K (kcal/mol): -1696.2095377561
Atomization enthalpy at 298.15 K (kcal/mol): -1705.691826255
Atomization free energy at 298.15 K (kcal/mol): -1570.2414985691