Molecule SMILES: Cc1c(cncn1)CO
Rotational constants A, B, C (GHz): 2.50873, 1.53097, 0.96211
Dipole moment mu (Debye): 4.0924
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1179.8346
Zero-point vibrational energy (Hartree): 0.136911
Internal energy at 0 K (Hartree): -418.060245
Internal energy at 298.15 K (Hartree): -418.051728
Enthalpy at 298.15 K (Hartree): -418.050784
Free energy at 298.15 K (Hartree): -418.093793
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1722.592526152
Atomization energy at 298.15 K (kcal/mol): -1732.3571937011
Atomization enthalpy at 298.15 K (kcal/mol): -1741.840109709
Atomization free energy at 298.15 K (kcal/mol): -1607.144047841