Molecule SMILES: N#CC1CC2COC1O2
Rotational constants A, B, C (GHz): 3.23085, 1.49134, 1.37573
Dipole moment mu (Debye): 4.1688
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 962.2496
Zero-point vibrational energy (Hartree): 0.127352
Internal energy at 0 K (Hartree): -437.905234
Internal energy at 298.15 K (Hartree): -437.898389
Enthalpy at 298.15 K (Hartree): -437.897445
Free energy at 298.15 K (Hartree): -437.936747
Heat capacity at 298.15 K (cal/mol K): 26.522
Atomization energy at 0 K (kcal/mol): -1637.5926670481
Atomization energy at 298.15 K (kcal/mol): -1647.5179769011
Atomization enthalpy at 298.15 K (kcal/mol): -1656.407896904
Atomization free energy at 298.15 K (kcal/mol): -1527.6047720551