Molecule SMILES: CCc1c(nn[nH]1)CO
Rotational constants A, B, C (GHz): 1.7876, 1.68489, 0.96757
Dipole moment mu (Debye): 3.8259
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1237.1445
Zero-point vibrational energy (Hartree): 0.148626
Internal energy at 0 K (Hartree): -435.269704
Internal energy at 298.15 K (Hartree): -435.260633
Enthalpy at 298.15 K (Hartree): -435.259689
Free energy at 298.15 K (Hartree): -435.304575
Heat capacity at 298.15 K (cal/mol K): 32.348
Atomization energy at 0 K (kcal/mol): -1705.0831425251
Atomization energy at 298.15 K (kcal/mol): -1715.388095323
Atomization enthalpy at 298.15 K (kcal/mol): -1725.464007336
Atomization free energy at 298.15 K (kcal/mol): -1583.4712708161