Molecule SMILES: CCc1coc(=O)n1C
Rotational constants A, B, C (GHz): 2.97144, 1.29605, 0.97706
Dipole moment mu (Debye): 5.0773
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1220.5119
Zero-point vibrational energy (Hartree): 0.147446
Internal energy at 0 K (Hartree): -439.148743
Internal energy at 298.15 K (Hartree): -439.139649
Enthalpy at 298.15 K (Hartree): -439.138705
Free energy at 298.15 K (Hartree): -439.183014
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1790.0541362151
Atomization energy at 298.15 K (kcal/mol): -1800.3452838151
Atomization enthalpy at 298.15 K (kcal/mol): -1810.4211958281
Atomization free energy at 298.15 K (kcal/mol): -1668.425949272