Molecule SMILES: N#CC12COC3C(O1)C23
Rotational constants A, B, C (GHz): 3.63263, 1.56832, 1.35119
Dipole moment mu (Debye): 3.5125
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 917.3762
Zero-point vibrational energy (Hartree): 0.101706
Internal energy at 0 K (Hartree): -436.635189
Internal energy at 298.15 K (Hartree): -436.628633
Enthalpy at 298.15 K (Hartree): -436.627689
Free energy at 298.15 K (Hartree): -436.66613
Heat capacity at 298.15 K (cal/mol K): 25.694
Atomization energy at 0 K (kcal/mol): -1468.4796190571
Atomization energy at 298.15 K (kcal/mol): -1476.809173523
Atomization enthalpy at 298.15 K (kcal/mol): -1484.513101516
Atomization free energy at 298.15 K (kcal/mol): -1371.503750688