Molecule SMILES: CC1(C)C2C=CC1C2=O
Rotational constants A, B, C (GHz): 2.45518, 1.87168, 1.36723
Dipole moment mu (Debye): 2.5356
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1003.0446
Zero-point vibrational energy (Hartree): 0.158478
Internal energy at 0 K (Hartree): -385.884411
Internal energy at 298.15 K (Hartree): -385.876281
Enthalpy at 298.15 K (Hartree): -385.875337
Free energy at 298.15 K (Hartree): -385.916318
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1909.4634513341
Atomization energy at 298.15 K (kcal/mol): -1921.2493253721
Atomization enthalpy at 298.15 K (kcal/mol): -1931.91823339
Atomization free energy at 298.15 K (kcal/mol): -1780.2304828201