Molecule SMILES: CC1C2C(=O)C1C21CN1
Rotational constants A, B, C (GHz): 2.80759, 1.51797, 1.14507
Dipole moment mu (Debye): 3.6824
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1098.2026
Zero-point vibrational energy (Hartree): 0.147416
Internal energy at 0 K (Hartree): -401.881589
Internal energy at 298.15 K (Hartree): -401.873653
Enthalpy at 298.15 K (Hartree): -401.872709
Free energy at 298.15 K (Hartree): -401.913777
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1759.0884495921
Atomization energy at 298.15 K (kcal/mol): -1770.106880123
Atomization enthalpy at 298.15 K (kcal/mol): -1780.182792136
Atomization free energy at 298.15 K (kcal/mol): -1636.409185074