Molecule SMILES: N#CC1OC1CC1CO1
Rotational constants A, B, C (GHz): 4.20522, 0.82486, 0.73847
Dipole moment mu (Debye): 2.262
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1476.5852
Zero-point vibrational energy (Hartree): 0.122956
Internal energy at 0 K (Hartree): -437.844922
Internal energy at 298.15 K (Hartree): -437.83636
Enthalpy at 298.15 K (Hartree): -437.835416
Free energy at 298.15 K (Hartree): -437.879531
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1599.74634424
Atomization energy at 298.15 K (kcal/mol): -1608.59422114
Atomization enthalpy at 298.15 K (kcal/mol): -1617.484141143
Atomization free energy at 298.15 K (kcal/mol): -1491.701217111