Molecule SMILES: CCc1conc1C=O
Rotational constants A, B, C (GHz): 2.2107, 1.63223, 1.00652
Dipole moment mu (Debye): 2.5039
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1148.5805
Zero-point vibrational energy (Hartree): 0.123999
Internal energy at 0 K (Hartree): -437.896394
Internal energy at 298.15 K (Hartree): -437.8881
Enthalpy at 298.15 K (Hartree): -437.887156
Free energy at 298.15 K (Hartree): -437.929732
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1632.045487488
Atomization energy at 298.15 K (kcal/mol): -1641.0615368
Atomization enthalpy at 298.15 K (kcal/mol): -1649.9514568031
Atomization free energy at 298.15 K (kcal/mol): -1523.2027964201