Molecule SMILES: CCc1c[nH]nc1CO
Rotational constants A, B, C (GHz): 1.95697, 1.63205, 0.99154
Dipole moment mu (Debye): 2.9055
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1222.2338
Zero-point vibrational energy (Hartree): 0.16084
Internal energy at 0 K (Hartree): -419.231716
Internal energy at 298.15 K (Hartree): -419.222647
Enthalpy at 298.15 K (Hartree): -419.221703
Free energy at 298.15 K (Hartree): -419.26584
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1829.849501977
Atomization energy at 298.15 K (kcal/mol): -1841.044890046
Atomization enthalpy at 298.15 K (kcal/mol): -1851.713798064
Atomization free energy at 298.15 K (kcal/mol): -1701.3915070781