Molecule SMILES: O=CC1NC11CC2OC12
Rotational constants A, B, C (GHz): 3.52159, 1.09199, 1.02282
Dipole moment mu (Debye): 4.0165
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1181.3965
Zero-point vibrational energy (Hartree): 0.12296
Internal energy at 0 K (Hartree): -437.815748
Internal energy at 298.15 K (Hartree): -437.808009
Enthalpy at 298.15 K (Hartree): -437.807064
Free energy at 298.15 K (Hartree): -437.848487
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1581.439396674
Atomization energy at 298.15 K (kcal/mol): -1590.8037134811
Atomization enthalpy at 298.15 K (kcal/mol): -1599.6930059751
Atomization free energy at 298.15 K (kcal/mol): -1472.220827715