Molecule SMILES: CCc1c(c[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.06608, 1.5261, 0.93787
Dipole moment mu (Debye): 2.4986
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1234.4113
Zero-point vibrational energy (Hartree): 0.13709
Internal energy at 0 K (Hartree): -418.052122
Internal energy at 298.15 K (Hartree): -418.043594
Enthalpy at 298.15 K (Hartree): -418.04265
Free energy at 298.15 K (Hartree): -418.085965
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1717.495270545
Atomization energy at 298.15 K (kcal/mol): -1727.253035495
Atomization enthalpy at 298.15 K (kcal/mol): -1736.735951503
Atomization free energy at 298.15 K (kcal/mol): -1602.231907389