Molecule SMILES: N=C1OC2COCOC12
Rotational constants A, B, C (GHz): 2.66546, 1.78605, 1.46753
Dipole moment mu (Debye): 2.8953
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 927.5256
Zero-point vibrational energy (Hartree): 0.126072
Internal energy at 0 K (Hartree): -475.007731
Internal energy at 298.15 K (Hartree): -475.00055
Enthalpy at 298.15 K (Hartree): -474.999606
Free energy at 298.15 K (Hartree): -475.03969
Heat capacity at 298.15 K (cal/mol K): 27.18
Atomization energy at 0 K (kcal/mol): -1565.234604258
Atomization energy at 298.15 K (kcal/mol): -1574.948443578
Atomization enthalpy at 298.15 K (kcal/mol): -1583.838363581
Atomization free energy at 298.15 K (kcal/mol): -1455.270554607