Molecule SMILES: CCc1[nH]c(=O)n(n1)C
Rotational constants A, B, C (GHz): 3.43509, 1.10107, 0.88824
Dipole moment mu (Debye): 3.1658
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1335.9006
Zero-point vibrational energy (Hartree): 0.148305
Internal energy at 0 K (Hartree): -435.326121
Internal energy at 298.15 K (Hartree): -435.316881
Enthalpy at 298.15 K (Hartree): -435.315937
Free energy at 298.15 K (Hartree): -435.360726
Heat capacity at 298.15 K (cal/mol K): 32.794
Atomization energy at 0 K (kcal/mol): -1740.485317778
Atomization energy at 298.15 K (kcal/mol): -1750.6842215551
Atomization enthalpy at 298.15 K (kcal/mol): -1760.760133568
Atomization free energy at 298.15 K (kcal/mol): -1618.706528675