Molecule SMILES: NC(=O)C1CC(C1)=NO
Rotational constants A, B, C (GHz): 4.8642, 0.78289, 0.7745
Dipole moment mu (Debye): 3.8223
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1476.0037
Zero-point vibrational energy (Hartree): 0.13459
Internal energy at 0 K (Hartree): -455.125941
Internal energy at 298.15 K (Hartree): -455.116493
Enthalpy at 298.15 K (Hartree): -455.115549
Free energy at 298.15 K (Hartree): -455.161635
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1627.1415046531
Atomization energy at 298.15 K (kcal/mol): -1636.3213338141
Atomization enthalpy at 298.15 K (kcal/mol): -1645.804249822
Atomization free energy at 298.15 K (kcal/mol): -1512.7836369841