Molecule SMILES: CC#CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.51065, 1.13138, 0.91043
Dipole moment mu (Debye): 1.1764
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1227.1634
Zero-point vibrational energy (Hartree): 0.105354
Internal energy at 0 K (Hartree): -378.720016
Internal energy at 298.15 K (Hartree): -378.710969
Enthalpy at 298.15 K (Hartree): -378.710025
Free energy at 298.15 K (Hartree): -378.755315
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1413.286437453
Atomization energy at 298.15 K (kcal/mol): -1420.052239491
Atomization enthalpy at 298.15 K (kcal/mol): -1427.756794993
Atomization free energy at 298.15 K (kcal/mol): -1321.434807578