Molecule SMILES: CCC1=CCC(C)(O)C1
Rotational constants A, B, C (GHz): 2.9622, 1.00761, 0.9318
Dipole moment mu (Debye): 1.1388
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1420.7556
Zero-point vibrational energy (Hartree): 0.204563
Internal energy at 0 K (Hartree): -388.317752
Internal energy at 298.15 K (Hartree): -388.307781
Enthalpy at 298.15 K (Hartree): -388.306836
Free energy at 298.15 K (Hartree): -388.352612
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -2180.703589075
Atomization energy at 298.15 K (kcal/mol): -2194.8884300201
Atomization enthalpy at 298.15 K (kcal/mol): -2207.928694549
Atomization free energy at 298.15 K (kcal/mol): -2026.5817310941