Molecule SMILES: CC(C#C)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.28974, 1.17724, 1.06505
Dipole moment mu (Debye): 1.7283
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1156.7935
Zero-point vibrational energy (Hartree): 0.111898
Internal energy at 0 K (Hartree): -416.775911
Internal energy at 298.15 K (Hartree): -416.767599
Enthalpy at 298.15 K (Hartree): -416.766655
Free energy at 298.15 K (Hartree): -416.809945
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1544.5130020601
Atomization energy at 298.15 K (kcal/mol): -1552.6292034661
Atomization enthalpy at 298.15 K (kcal/mol): -1560.9261274641
Atomization free energy at 298.15 K (kcal/mol): -1442.7404548951