Molecule SMILES: N#CC1C2COCC1O2
Rotational constants A, B, C (GHz): 2.6864, 1.65224, 1.50426
Dipole moment mu (Debye): 3.1352
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 932.5019
Zero-point vibrational energy (Hartree): 0.126314
Internal energy at 0 K (Hartree): -437.871453
Internal energy at 298.15 K (Hartree): -437.864369
Enthalpy at 298.15 K (Hartree): -437.863425
Free energy at 298.15 K (Hartree): -437.903002
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1616.394785519
Atomization energy at 298.15 K (kcal/mol): -1626.1701207211
Atomization enthalpy at 298.15 K (kcal/mol): -1635.060040724
Atomization free energy at 298.15 K (kcal/mol): -1506.42948085