Molecule SMILES: CC1C2C(C)C1C2CO
Rotational constants A, B, C (GHz): 3.01339, 1.04902, 0.90406
Dipole moment mu (Debye): 1.2931
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1408.5169
Zero-point vibrational energy (Hartree): 0.205167
Internal energy at 0 K (Hartree): -388.223192
Internal energy at 298.15 K (Hartree): -388.21323
Enthalpy at 298.15 K (Hartree): -388.212286
Free energy at 298.15 K (Hartree): -388.258735
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -2121.366338035
Atomization energy at 298.15 K (kcal/mol): -2135.5568265611
Atomization enthalpy at 298.15 K (kcal/mol): -2148.597718599
Atomization free energy at 298.15 K (kcal/mol): -1967.6730687011