Molecule SMILES: CC#CC12NC1C1OC21
Rotational constants A, B, C (GHz): 4.91182, 0.90095, 0.84322
Dipole moment mu (Debye): 3.5912
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1388.496
Zero-point vibrational energy (Hartree): 0.122236
Internal energy at 0 K (Hartree): -400.618437
Internal energy at 298.15 K (Hartree): -400.61006
Enthalpy at 298.15 K (Hartree): -400.609116
Free energy at 298.15 K (Hartree): -400.653534
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1594.300821138
Atomization energy at 298.15 K (kcal/mol): -1603.265414712
Atomization enthalpy at 298.15 K (kcal/mol): -1612.155334715
Atomization free energy at 298.15 K (kcal/mol): -1486.817942073