Molecule SMILES: CC#CC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 5.60763, 0.7735, 0.68553
Dipole moment mu (Debye): 4.2001
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1586.4674
Zero-point vibrational energy (Hartree): 0.112206
Internal energy at 0 K (Hartree): -416.838931
Internal energy at 298.15 K (Hartree): -416.830155
Enthalpy at 298.15 K (Hartree): -416.829211
Free energy at 298.15 K (Hartree): -416.875166
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1584.0586192401
Atomization energy at 298.15 K (kcal/mol): -1591.8836564701
Atomization enthalpy at 298.15 K (kcal/mol): -1600.180580468
Atomization free energy at 298.15 K (kcal/mol): -1483.667219384