Molecule SMILES: O=C1NCCC2OCC12
Rotational constants A, B, C (GHz): 2.3305, 1.87856, 1.14219
Dipole moment mu (Debye): 3.4534
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1053.3713
Zero-point vibrational energy (Hartree): 0.150602
Internal energy at 0 K (Hartree): -439.110574
Internal energy at 298.15 K (Hartree): -439.102941
Enthalpy at 298.15 K (Hartree): -439.101997
Free energy at 298.15 K (Hartree): -439.143383
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1766.102745194
Atomization energy at 298.15 K (kcal/mol): -1777.310683443
Atomization enthalpy at 298.15 K (kcal/mol): -1787.386595456
Atomization free energy at 298.15 K (kcal/mol): -1643.557140093