Molecule SMILES: CC1C(O)C=CC2CN12
Rotational constants A, B, C (GHz): 2.69298, 1.61637, 1.22247
Dipole moment mu (Debye): 1.7321
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1069.5435
Zero-point vibrational energy (Hartree): 0.171613
Internal energy at 0 K (Hartree): -403.118663
Internal energy at 298.15 K (Hartree): -403.110313
Enthalpy at 298.15 K (Hartree): -403.109369
Free energy at 298.15 K (Hartree): -403.151092
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -1907.5118983441
Atomization energy at 298.15 K (kcal/mol): -1920.0476456371
Atomization enthalpy at 298.15 K (kcal/mol): -1931.30954966
Atomization free energy at 298.15 K (kcal/mol): -1771.612901723