Molecule SMILES: O=CC1NC2CCOC12
Rotational constants A, B, C (GHz): 3.19815, 1.33459, 1.13522
Dipole moment mu (Debye): 4.1248
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1101.0521
Zero-point vibrational energy (Hartree): 0.148857
Internal energy at 0 K (Hartree): -439.072134
Internal energy at 298.15 K (Hartree): -439.064359
Enthalpy at 298.15 K (Hartree): -439.063415
Free energy at 298.15 K (Hartree): -439.105016
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1741.9812992341
Atomization energy at 298.15 K (kcal/mol): -1753.1001312051
Atomization enthalpy at 298.15 K (kcal/mol): -1763.176043218
Atomization free energy at 298.15 K (kcal/mol): -1619.48150229