Molecule SMILES: NC(C#N)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.16861, 1.13411, 0.97866
Dipole moment mu (Debye): 2.8589
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1214.6231
Zero-point vibrational energy (Hartree): 0.136571
Internal energy at 0 K (Hartree): -417.930904
Internal energy at 298.15 K (Hartree): -417.922724
Enthalpy at 298.15 K (Hartree): -417.92178
Free energy at 298.15 K (Hartree): -417.964426
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1641.429884583
Atomization energy at 298.15 K (kcal/mol): -1651.4060226651
Atomization enthalpy at 298.15 K (kcal/mol): -1660.888938673
Atomization free energy at 298.15 K (kcal/mol): -1525.965091038