Molecule SMILES: Cc1c(cnn1C)CO
Rotational constants A, B, C (GHz): 2.95601, 1.27142, 0.9365
Dipole moment mu (Debye): 2.4809
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1263.7183
Zero-point vibrational energy (Hartree): 0.159331
Internal energy at 0 K (Hartree): -419.229119
Internal energy at 298.15 K (Hartree): -419.219456
Enthalpy at 298.15 K (Hartree): -419.218511
Free energy at 298.15 K (Hartree): -419.264177
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1828.219861104
Atomization energy at 298.15 K (kcal/mol): -1839.042508827
Atomization enthalpy at 298.15 K (kcal/mol): -1849.710789336
Atomization free energy at 298.15 K (kcal/mol): -1700.347959611