Molecule SMILES: N#CC1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.73204, 1.57365, 1.36307
Dipole moment mu (Debye): 3.9671
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 905.9681
Zero-point vibrational energy (Hartree): 0.102579
Internal energy at 0 K (Hartree): -436.634387
Internal energy at 298.15 K (Hartree): -436.628197
Enthalpy at 298.15 K (Hartree): -436.627253
Free energy at 298.15 K (Hartree): -436.665097
Heat capacity at 298.15 K (cal/mol K): 24.545
Atomization energy at 0 K (kcal/mol): -1467.976356839
Atomization energy at 298.15 K (kcal/mol): -1476.535579599
Atomization enthalpy at 298.15 K (kcal/mol): -1484.239507592
Atomization free energy at 298.15 K (kcal/mol): -1370.855533891