Molecule SMILES: C#CC12COC1C1NC21
Rotational constants A, B, C (GHz): 2.9937, 1.60204, 1.30082
Dipole moment mu (Debye): 2.6905
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 985.7401
Zero-point vibrational energy (Hartree): 0.124095
Internal energy at 0 K (Hartree): -400.626209
Internal energy at 298.15 K (Hartree): -400.618959
Enthalpy at 298.15 K (Hartree): -400.618015
Free energy at 298.15 K (Hartree): -400.657661
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1599.1778210861
Atomization energy at 298.15 K (kcal/mol): -1608.8496173031
Atomization enthalpy at 298.15 K (kcal/mol): -1617.739537306
Atomization free energy at 298.15 K (kcal/mol): -1489.407671716