Molecule SMILES: C#CC12COC3C1NC23
Rotational constants A, B, C (GHz): 3.07522, 1.73239, 1.27654
Dipole moment mu (Debye): 0.4743
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 965.105
Zero-point vibrational energy (Hartree): 0.125246
Internal energy at 0 K (Hartree): -400.639932
Internal energy at 298.15 K (Hartree): -400.633024
Enthalpy at 298.15 K (Hartree): -400.63208
Free energy at 298.15 K (Hartree): -400.671048
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1607.7891270931
Atomization energy at 298.15 K (kcal/mol): -1617.675531388
Atomization enthalpy at 298.15 K (kcal/mol): -1626.565451391
Atomization free energy at 298.15 K (kcal/mol): -1497.808134699