Molecule SMILES: c1c(ncnn1)C=O
Rotational constants A, B, C (GHz): 5.74878, 1.64107, 1.27664
Dipole moment mu (Debye): 1.7512
Isotropic polarizability alpha (Bohr^3): 59.62
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.1161
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 847.3336
Zero-point vibrational energy (Hartree): 0.073242
Internal energy at 0 K (Hartree): -393.590441
Internal energy at 298.15 K (Hartree): -393.58431
Enthalpy at 298.15 K (Hartree): -393.583365
Free energy at 298.15 K (Hartree): -393.621062
Heat capacity at 298.15 K (cal/mol K): 21.51
Atomization energy at 0 K (kcal/mol): -1183.715407348
Atomization energy at 298.15 K (kcal/mol): -1189.6447398891
Atomization enthalpy at 298.15 K (kcal/mol): -1195.569679867
Atomization free energy at 298.15 K (kcal/mol): -1108.67662611