Molecule SMILES: CC#CC1C2C(O)CN12
Rotational constants A, B, C (GHz): 2.79469, 1.14236, 0.96681
Dipole moment mu (Debye): 1.9996
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1293.1232
Zero-point vibrational energy (Hartree): 0.146289
Internal energy at 0 K (Hartree): -401.867218
Internal energy at 298.15 K (Hartree): -401.857929
Enthalpy at 298.15 K (Hartree): -401.856985
Free energy at 298.15 K (Hartree): -401.902602
Heat capacity at 298.15 K (cal/mol K): 33.273
Atomization energy at 0 K (kcal/mol): -1750.070517753
Atomization energy at 298.15 K (kcal/mol): -1760.2399286071
Atomization enthalpy at 298.15 K (kcal/mol): -1770.31584062
Atomization free energy at 298.15 K (kcal/mol): -1629.3967719991