Molecule SMILES: CC#CC12NC3C1OC23
Rotational constants A, B, C (GHz): 4.17455, 1.00277, 0.89322
Dipole moment mu (Debye): 1.6944
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1322.6839
Zero-point vibrational energy (Hartree): 0.122943
Internal energy at 0 K (Hartree): -400.603057
Internal energy at 298.15 K (Hartree): -400.594984
Enthalpy at 298.15 K (Hartree): -400.59404
Free energy at 298.15 K (Hartree): -400.637921
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1584.649732718
Atomization energy at 298.15 K (kcal/mol): -1593.8050890281
Atomization enthalpy at 298.15 K (kcal/mol): -1602.695009031
Atomization free energy at 298.15 K (kcal/mol): -1477.020644056