Molecule SMILES: c1[nH]nc(n1)CO
Rotational constants A, B, C (GHz): 7.56096, 2.05069, 1.67096
Dipole moment mu (Debye): 4.123
Isotropic polarizability alpha (Bohr^3): 50.74
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 695.0003
Zero-point vibrational energy (Hartree): 0.092814
Internal energy at 0 K (Hartree): -356.712228
Internal energy at 298.15 K (Hartree): -356.706155
Enthalpy at 298.15 K (Hartree): -356.705211
Free energy at 298.15 K (Hartree): -356.742719
Heat capacity at 298.15 K (cal/mol K): 21.338
Atomization energy at 0 K (kcal/mol): -1163.643276965
Atomization energy at 298.15 K (kcal/mol): -1170.4969302631
Atomization enthalpy at 298.15 K (kcal/mol): -1177.016121264
Atomization free energy at 298.15 K (kcal/mol): -1084.27907619