Molecule SMILES: OC12CC1OC(=N)OC2
Rotational constants A, B, C (GHz): 3.72195, 1.35193, 1.16563
Dipole moment mu (Debye): 4.7707
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1044.3551
Zero-point vibrational energy (Hartree): 0.124487
Internal energy at 0 K (Hartree): -475.00788
Internal energy at 298.15 K (Hartree): -475.000192
Enthalpy at 298.15 K (Hartree): -474.999248
Free energy at 298.15 K (Hartree): -475.040069
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1565.3281030991
Atomization energy at 298.15 K (kcal/mol): -1574.7237953561
Atomization enthalpy at 298.15 K (kcal/mol): -1583.6137153591
Atomization free energy at 298.15 K (kcal/mol): -1455.5083805181