Molecule SMILES: N=C1OC2C3CC12OC3
Rotational constants A, B, C (GHz): 3.63688, 1.53815, 1.5145
Dipole moment mu (Debye): 3.7343
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 921.5317
Zero-point vibrational energy (Hartree): 0.125211
Internal energy at 0 K (Hartree): -437.77061
Internal energy at 298.15 K (Hartree): -437.764077
Enthalpy at 298.15 K (Hartree): -437.763133
Free energy at 298.15 K (Hartree): -437.801302
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1553.114895432
Atomization energy at 298.15 K (kcal/mol): -1563.235988093
Atomization enthalpy at 298.15 K (kcal/mol): -1572.125908096
Atomization free energy at 298.15 K (kcal/mol): -1442.6118155501