Molecule SMILES: CCc1nc(n(n1)C)O
Rotational constants A, B, C (GHz): 3.40264, 1.11352, 0.89235
Dipole moment mu (Debye): 1.934
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1331.841
Zero-point vibrational energy (Hartree): 0.14827
Internal energy at 0 K (Hartree): -435.311563
Internal energy at 298.15 K (Hartree): -435.30227
Enthalpy at 298.15 K (Hartree): -435.301326
Free energy at 298.15 K (Hartree): -435.346446
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1731.350041756
Atomization energy at 298.15 K (kcal/mol): -1741.5156875561
Atomization enthalpy at 298.15 K (kcal/mol): -1751.591599569
Atomization free energy at 298.15 K (kcal/mol): -1609.745700155