Molecule SMILES: CC#CC(=NO)C1CN1
Rotational constants A, B, C (GHz): 2.14119, 1.13254, 0.78567
Dipole moment mu (Debye): 2.0305
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1452.1398
Zero-point vibrational energy (Hartree): 0.134211
Internal energy at 0 K (Hartree): -417.913432
Internal energy at 298.15 K (Hartree): -417.903594
Enthalpy at 298.15 K (Hartree): -417.90265
Free energy at 298.15 K (Hartree): -417.950206
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1630.466047335
Atomization energy at 298.15 K (kcal/mol): -1639.401775495
Atomization enthalpy at 298.15 K (kcal/mol): -1648.884691503
Atomization free energy at 298.15 K (kcal/mol): -1517.041913058