Molecule SMILES: CCC1(CC(C)O1)C=O
Rotational constants A, B, C (GHz): 2.55897, 1.21888, 0.98356
Dipole moment mu (Debye): 2.8099
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1301.9451
Zero-point vibrational energy (Hartree): 0.179354
Internal energy at 0 K (Hartree): -424.232586
Internal energy at 298.15 K (Hartree): -424.222459
Enthalpy at 298.15 K (Hartree): -424.221515
Free energy at 298.15 K (Hartree): -424.268194
Heat capacity at 298.15 K (cal/mol K): 36.463
Atomization energy at 0 K (kcal/mol): -1990.9279247321
Atomization energy at 298.15 K (kcal/mol): -2003.2371412761
Atomization enthalpy at 298.15 K (kcal/mol): -2015.0920413041
Atomization free energy at 298.15 K (kcal/mol): -1850.3903815831