Molecule SMILES: Cn1c(ncn1)CO
Rotational constants A, B, C (GHz): 3.5166, 1.93456, 1.34174
Dipole moment mu (Debye): 1.8622
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 889.204
Zero-point vibrational energy (Hartree): 0.120898
Internal energy at 0 K (Hartree): -396.00156
Internal energy at 298.15 K (Hartree): -395.993984
Enthalpy at 298.15 K (Hartree): -395.99304
Free energy at 298.15 K (Hartree): -396.033774
Heat capacity at 298.15 K (cal/mol K): 26.699
Atomization energy at 0 K (kcal/mol): -1441.011040091
Atomization energy at 298.15 K (kcal/mol): -1449.587833103
Atomization enthalpy at 298.15 K (kcal/mol): -1457.88538461
Atomization free energy at 298.15 K (kcal/mol): -1340.229957146