Molecule SMILES: CC1(OCC1=NO)C#C
Rotational constants A, B, C (GHz): 2.45522, 1.22495, 1.10232
Dipole moment mu (Debye): 1.2778
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1180.4421
Zero-point vibrational energy (Hartree): 0.120315
Internal energy at 0 K (Hartree): -437.781644
Internal energy at 298.15 K (Hartree): -437.772306
Enthalpy at 298.15 K (Hartree): -437.771362
Free energy at 298.15 K (Hartree): -437.815723
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -1560.038829738
Atomization energy at 298.15 K (kcal/mol): -1568.3997596541
Atomization enthalpy at 298.15 K (kcal/mol): -1577.289679657
Atomization free energy at 298.15 K (kcal/mol): -1451.661122839