Molecule SMILES: CC1OC2CC(=N)OC12
Rotational constants A, B, C (GHz): 2.84193, 1.53039, 1.25831
Dipole moment mu (Debye): 2.8938
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1048.9401
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -439.096508
Internal energy at 298.15 K (Hartree): -439.088703
Enthalpy at 298.15 K (Hartree): -439.087759
Free energy at 298.15 K (Hartree): -439.129231
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1757.2762036
Atomization energy at 298.15 K (kcal/mol): -1768.376210301
Atomization enthalpy at 298.15 K (kcal/mol): -1778.452122314
Atomization free energy at 298.15 K (kcal/mol): -1634.6766327251