Molecule SMILES: NC(=O)C1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.69428, 1.27542, 1.15114
Dipole moment mu (Debye): 3.3013
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1098.3872
Zero-point vibrational energy (Hartree): 0.149063
Internal energy at 0 K (Hartree): -401.944718
Internal energy at 298.15 K (Hartree): -401.936787
Enthalpy at 298.15 K (Hartree): -401.935843
Free energy at 298.15 K (Hartree): -401.977818
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1798.702465253
Atomization energy at 298.15 K (kcal/mol): -1809.724033329
Atomization enthalpy at 298.15 K (kcal/mol): -1819.799945342
Atomization free energy at 298.15 K (kcal/mol): -1676.595488943