Molecule SMILES: NC(=O)C1(CC1)OC=N
Rotational constants A, B, C (GHz): 2.49542, 1.3525, 0.99805
Dipole moment mu (Debye): 1.1926
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1189.9599
Zero-point vibrational energy (Hartree): 0.134916
Internal energy at 0 K (Hartree): -455.162397
Internal energy at 298.15 K (Hartree): -455.153282
Enthalpy at 298.15 K (Hartree): -455.152337
Free energy at 298.15 K (Hartree): -455.196724
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1650.017972757
Atomization energy at 298.15 K (kcal/mol): -1659.4067624151
Atomization enthalpy at 298.15 K (kcal/mol): -1668.889050914
Atomization free energy at 298.15 K (kcal/mol): -1534.802300285