Molecule SMILES: NC12C(CC1O)C2C#N
Rotational constants A, B, C (GHz): 2.61055, 1.3778, 1.18597
Dipole moment mu (Debye): 3.4338
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1089.5866
Zero-point vibrational energy (Hartree): 0.136252
Internal energy at 0 K (Hartree): -417.983795
Internal energy at 298.15 K (Hartree): -417.975196
Enthalpy at 298.15 K (Hartree): -417.974252
Free energy at 298.15 K (Hartree): -418.016763
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1674.619463102
Atomization energy at 298.15 K (kcal/mol): -1684.332674913
Atomization enthalpy at 298.15 K (kcal/mol): -1693.815590921
Atomization free energy at 298.15 K (kcal/mol): -1558.807029571