Molecule SMILES: N=C1CC2(COC2)O1
Rotational constants A, B, C (GHz): 6.24987, 1.32954, 1.31719
Dipole moment mu (Debye): 0.9412
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 941.4535
Zero-point vibrational energy (Hartree): 0.1189
Internal energy at 0 K (Hartree): -399.7734
Internal energy at 298.15 K (Hartree): -399.766432
Enthalpy at 298.15 K (Hartree): -399.765488
Free energy at 298.15 K (Hartree): -399.805144
Heat capacity at 298.15 K (cal/mol K): 25.664
Atomization energy at 0 K (kcal/mol): -1458.71369649
Atomization energy at 298.15 K (kcal/mol): -1467.672642483
Atomization enthalpy at 298.15 K (kcal/mol): -1475.97019399
Atomization free energy at 298.15 K (kcal/mol): -1357.997874481