Molecule SMILES: CCc1c([nH]nn1)CO
Rotational constants A, B, C (GHz): 2.39204, 1.28851, 0.89595
Dipole moment mu (Debye): 5.4834
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1304.3845
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -435.268159
Internal energy at 298.15 K (Hartree): -435.258948
Enthalpy at 298.15 K (Hartree): -435.258003
Free energy at 298.15 K (Hartree): -435.30343
Heat capacity at 298.15 K (cal/mol K): 32.492
Atomization energy at 0 K (kcal/mol): -1704.1136411201
Atomization energy at 298.15 K (kcal/mol): -1714.330742658
Atomization enthalpy at 298.15 K (kcal/mol): -1724.406027162
Atomization free energy at 298.15 K (kcal/mol): -1582.7527730111