Molecule SMILES: CC(O)C1=C(N)N=CO1
Rotational constants A, B, C (GHz): 2.58999, 1.51018, 0.9913
Dipole moment mu (Debye): 1.926
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1160.4454
Zero-point vibrational energy (Hartree): 0.136671
Internal energy at 0 K (Hartree): -455.174592
Internal energy at 298.15 K (Hartree): -455.165918
Enthalpy at 298.15 K (Hartree): -455.164974
Free energy at 298.15 K (Hartree): -455.208041
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1657.6704450121
Atomization energy at 298.15 K (kcal/mol): -1667.335966139
Atomization enthalpy at 298.15 K (kcal/mol): -1676.818882147
Atomization free energy at 298.15 K (kcal/mol): -1541.9038196381