Molecule SMILES: CC#CC1CN=C(C)O1
Rotational constants A, B, C (GHz): 3.84063, 0.83469, 0.75771
Dipole moment mu (Debye): 1.7118
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1569.0373
Zero-point vibrational energy (Hartree): 0.146356
Internal energy at 0 K (Hartree): -401.951744
Internal energy at 298.15 K (Hartree): -401.94202
Enthalpy at 298.15 K (Hartree): -401.941075
Free energy at 298.15 K (Hartree): -401.988997
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -1803.1113434871
Atomization energy at 298.15 K (kcal/mol): -1813.0077879261
Atomization enthalpy at 298.15 K (kcal/mol): -1823.08307243
Atomization free energy at 298.15 K (kcal/mol): -1683.610412054