Molecule SMILES: c1c(nnnn1)CO
Rotational constants A, B, C (GHz): 5.47041, 1.59002, 1.24148
Dipole moment mu (Debye): 5.7701
Isotropic polarizability alpha (Bohr^3): 57.67
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0883
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 884.4502
Zero-point vibrational energy (Hartree): 0.082908
Internal energy at 0 K (Hartree): -410.773099
Internal energy at 298.15 K (Hartree): -410.766052
Enthalpy at 298.15 K (Hartree): -410.765107
Free energy at 298.15 K (Hartree): -410.805077
Heat capacity at 298.15 K (cal/mol K): 24.237
Atomization energy at 0 K (kcal/mol): -1149.388155012
Atomization energy at 298.15 K (kcal/mol): -1155.630614544
Atomization enthalpy at 298.15 K (kcal/mol): -1162.148550527
Atomization free energy at 298.15 K (kcal/mol): -1068.207315682