Molecule SMILES: N#CC12OC3C1COC23
Rotational constants A, B, C (GHz): 2.93707, 1.68459, 1.36876
Dipole moment mu (Debye): 4.3461
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 924.2985
Zero-point vibrational energy (Hartree): 0.101797
Internal energy at 0 K (Hartree): -436.620931
Internal energy at 298.15 K (Hartree): -436.614403
Enthalpy at 298.15 K (Hartree): -436.613459
Free energy at 298.15 K (Hartree): -436.651967
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1459.532595735
Atomization energy at 298.15 K (kcal/mol): -1467.879720453
Atomization enthalpy at 298.15 K (kcal/mol): -1475.583648446
Atomization free energy at 298.15 K (kcal/mol): -1362.616340721