Molecule SMILES: N#CC1CC2OC2CO1
Rotational constants A, B, C (GHz): 3.87367, 1.19882, 1.00951
Dipole moment mu (Debye): 4.8466
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1136.6326
Zero-point vibrational energy (Hartree): 0.125476
Internal energy at 0 K (Hartree): -437.874765
Internal energy at 298.15 K (Hartree): -437.86732
Enthalpy at 298.15 K (Hartree): -437.866376
Free energy at 298.15 K (Hartree): -437.906921
Heat capacity at 298.15 K (cal/mol K): 28.167
Atomization energy at 0 K (kcal/mol): -1618.4730953271
Atomization energy at 298.15 K (kcal/mol): -1628.02189978
Atomization enthalpy at 298.15 K (kcal/mol): -1636.911819783
Atomization free energy at 298.15 K (kcal/mol): -1508.888688621