Molecule SMILES: NC(=O)CC1CC(=N)O1
Rotational constants A, B, C (GHz): 4.46397, 0.8929, 0.77865
Dipole moment mu (Debye): 1.3937
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1407.359
Zero-point vibrational energy (Hartree): 0.136048
Internal energy at 0 K (Hartree): -455.1831
Internal energy at 298.15 K (Hartree): -455.174331
Enthalpy at 298.15 K (Hartree): -455.173387
Free energy at 298.15 K (Hartree): -455.217674
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1663.0092915841
Atomization energy at 298.15 K (kcal/mol): -1672.615199356
Atomization enthalpy at 298.15 K (kcal/mol): -1682.098115364
Atomization free energy at 298.15 K (kcal/mol): -1547.948613835