Molecule SMILES: Cc1cncoc1=NC
Rotational constants A, B, C (GHz): 2.47192, 1.64951, 1.00154
Dipole moment mu (Debye): 0.3727
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1162.1
Zero-point vibrational energy (Hartree): 0.135948
Internal energy at 0 K (Hartree): -418.046012
Internal energy at 298.15 K (Hartree): -418.037339
Enthalpy at 298.15 K (Hartree): -418.036395
Free energy at 298.15 K (Hartree): -418.079889
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1713.661190555
Atomization energy at 298.15 K (kcal/mol): -1723.3279667
Atomization enthalpy at 298.15 K (kcal/mol): -1732.810882708
Atomization free energy at 298.15 K (kcal/mol): -1598.419162705