Molecule SMILES: CCc1coc(n1)CO
Rotational constants A, B, C (GHz): 4.42027, 0.9031, 0.76046
Dipole moment mu (Debye): 2.7765
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1489.219
Zero-point vibrational energy (Hartree): 0.147234
Internal energy at 0 K (Hartree): -439.122831
Internal energy at 298.15 K (Hartree): -439.113611
Enthalpy at 298.15 K (Hartree): -439.112667
Free energy at 298.15 K (Hartree): -439.157872
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1773.7941230071
Atomization energy at 298.15 K (kcal/mol): -1784.006204473
Atomization enthalpy at 298.15 K (kcal/mol): -1794.082116486
Atomization free energy at 298.15 K (kcal/mol): -1652.649117994