Molecule SMILES: N#CC12C3OC1COC23
Rotational constants A, B, C (GHz): 3.28583, 1.47148, 1.38441
Dipole moment mu (Debye): 2.4437
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 941.732
Zero-point vibrational energy (Hartree): 0.102289
Internal energy at 0 K (Hartree): -436.643021
Internal energy at 298.15 K (Hartree): -436.636467
Enthalpy at 298.15 K (Hartree): -436.635522
Free energy at 298.15 K (Hartree): -436.674108
Heat capacity at 298.15 K (cal/mol K): 25.397
Atomization energy at 0 K (kcal/mol): -1473.394269545
Atomization energy at 298.15 K (kcal/mol): -1481.725079029
Atomization enthalpy at 298.15 K (kcal/mol): -1489.428379513
Atomization free energy at 298.15 K (kcal/mol): -1376.51001749