Molecule SMILES: N#CC1OC2COC1C2
Rotational constants A, B, C (GHz): 3.21504, 1.53855, 1.43088
Dipole moment mu (Debye): 5.1311
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 944.4861
Zero-point vibrational energy (Hartree): 0.126672
Internal energy at 0 K (Hartree): -437.891391
Internal energy at 298.15 K (Hartree): -437.884539
Enthalpy at 298.15 K (Hartree): -437.883595
Free energy at 298.15 K (Hartree): -437.922788
Heat capacity at 298.15 K (cal/mol K): 26.788
Atomization energy at 0 K (kcal/mol): -1628.906059961
Atomization energy at 298.15 K (kcal/mol): -1638.826977251
Atomization enthalpy at 298.15 K (kcal/mol): -1647.716897254
Atomization free energy at 298.15 K (kcal/mol): -1518.845373924