Molecule SMILES: CC#CC1CCOC1=N
Rotational constants A, B, C (GHz): 2.68711, 1.0628, 0.90286
Dipole moment mu (Debye): 3.102
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1373.1113
Zero-point vibrational energy (Hartree): 0.147894
Internal energy at 0 K (Hartree): -401.947329
Internal energy at 298.15 K (Hartree): -401.938142
Enthalpy at 298.15 K (Hartree): -401.937198
Free energy at 298.15 K (Hartree): -401.983463
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1800.3408912521
Atomization energy at 298.15 K (kcal/mol): -1810.5743080241
Atomization enthalpy at 298.15 K (kcal/mol): -1820.650220037
Atomization free energy at 298.15 K (kcal/mol): -1680.137777248