Molecule SMILES: N=C1CC2(CC3OC23)O1
Rotational constants A, B, C (GHz): 4.9376, 1.12083, 1.07161
Dipole moment mu (Debye): 2.3164
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1122.4748
Zero-point vibrational energy (Hartree): 0.123977
Internal energy at 0 K (Hartree): -437.840709
Internal energy at 298.15 K (Hartree): -437.833447
Enthalpy at 298.15 K (Hartree): -437.832503
Free energy at 298.15 K (Hartree): -437.872687
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1597.102648823
Atomization energy at 298.15 K (kcal/mol): -1606.766287423
Atomization enthalpy at 298.15 K (kcal/mol): -1615.656207426
Atomization free energy at 298.15 K (kcal/mol): -1487.406545515