Molecule SMILES: NC1C(COC1=O)C#N
Rotational constants A, B, C (GHz): 3.03486, 1.27877, 0.94837
Dipole moment mu (Debye): 1.492
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1157.9024
Zero-point vibrational energy (Hartree): 0.114036
Internal energy at 0 K (Hartree): -453.990922
Internal energy at 298.15 K (Hartree): -453.98263
Enthalpy at 298.15 K (Hartree): -453.981685
Free energy at 298.15 K (Hartree): -454.02427
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1542.7584868961
Atomization energy at 298.15 K (kcal/mol): -1550.886610973
Atomization enthalpy at 298.15 K (kcal/mol): -1559.1829074621
Atomization free energy at 298.15 K (kcal/mol): -1440.299444885