Molecule SMILES: N#CC1OC11C2CC1O2
Rotational constants A, B, C (GHz): 3.94088, 1.20975, 1.09053
Dipole moment mu (Debye): 3.6711
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1078.3354
Zero-point vibrational energy (Hartree): 0.09998
Internal energy at 0 K (Hartree): -436.58403
Internal energy at 298.15 K (Hartree): -436.576905
Enthalpy at 298.15 K (Hartree): -436.57596
Free energy at 298.15 K (Hartree): -436.615914
Heat capacity at 298.15 K (cal/mol K): 26.946
Atomization energy at 0 K (kcal/mol): -1436.376886126
Atomization energy at 298.15 K (kcal/mol): -1444.349387971
Atomization enthalpy at 298.15 K (kcal/mol): -1452.052688455
Atomization free energy at 298.15 K (kcal/mol): -1339.992758744