Molecule SMILES: CCc1cn(nc1O)C
Rotational constants A, B, C (GHz): 2.99368, 1.17594, 0.90359
Dipole moment mu (Debye): 2.0802
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1332.9184
Zero-point vibrational energy (Hartree): 0.159531
Internal energy at 0 K (Hartree): -419.240003
Internal energy at 298.15 K (Hartree): -419.230455
Enthalpy at 298.15 K (Hartree): -419.229511
Free energy at 298.15 K (Hartree): -419.275554
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -1835.04966906
Atomization energy at 298.15 K (kcal/mol): -1845.9444803181
Atomization enthalpy at 298.15 K (kcal/mol): -1856.613388336
Atomization free energy at 298.15 K (kcal/mol): -1707.487129504