Molecule SMILES: O=CC1NC11CCOC1
Rotational constants A, B, C (GHz): 3.66187, 1.00052, 0.92366
Dipole moment mu (Debye): 1.8813
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1287.9915
Zero-point vibrational energy (Hartree): 0.147891
Internal energy at 0 K (Hartree): -439.066621
Internal energy at 298.15 K (Hartree): -439.058336
Enthalpy at 298.15 K (Hartree): -439.057392
Free energy at 298.15 K (Hartree): -439.100463
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1738.521842117
Atomization energy at 298.15 K (kcal/mol): -1749.3206444981
Atomization enthalpy at 298.15 K (kcal/mol): -1759.396556511
Atomization free energy at 298.15 K (kcal/mol): -1616.624453813