Molecule SMILES: Cc1cn(nc1O)C
Rotational constants A, B, C (GHz): 3.69256, 1.76113, 1.21042
Dipole moment mu (Debye): 2.0801
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 983.3664
Zero-point vibrational energy (Hartree): 0.130817
Internal energy at 0 K (Hartree): -379.951885
Internal energy at 298.15 K (Hartree): -379.943539
Enthalpy at 298.15 K (Hartree): -379.942595
Free energy at 298.15 K (Hartree): -379.985428
Heat capacity at 298.15 K (cal/mol K): 29.312
Atomization energy at 0 K (kcal/mol): -1558.44370186
Atomization energy at 298.15 K (kcal/mol): -1567.426493195
Atomization enthalpy at 298.15 K (kcal/mol): -1576.317040707
Atomization free energy at 298.15 K (kcal/mol): -1452.119204409