Molecule SMILES: N=C1CC2(COC2)CO1
Rotational constants A, B, C (GHz): 4.00988, 1.11231, 1.03859
Dipole moment mu (Debye): 1.961
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1179.2751
Zero-point vibrational energy (Hartree): 0.149011
Internal energy at 0 K (Hartree): -439.080638
Internal energy at 298.15 K (Hartree): -439.072778
Enthalpy at 298.15 K (Hartree): -439.071833
Free energy at 298.15 K (Hartree): -439.113933
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1747.3176357701
Atomization energy at 298.15 K (kcal/mol): -1758.3831294761
Atomization enthalpy at 298.15 K (kcal/mol): -1768.45841398
Atomization free energy at 298.15 K (kcal/mol): -1625.077000043