Molecule SMILES: N=C1OCOCC11CN1
Rotational constants A, B, C (GHz): 2.58952, 1.77664, 1.18458
Dipole moment mu (Debye): 1.621
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1025.4835
Zero-point vibrational energy (Hartree): 0.138573
Internal energy at 0 K (Hartree): -455.126195
Internal energy at 298.15 K (Hartree): -455.11869
Enthalpy at 298.15 K (Hartree): -455.117746
Free energy at 298.15 K (Hartree): -455.158376
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1627.300891939
Atomization energy at 298.15 K (kcal/mol): -1637.699971087
Atomization enthalpy at 298.15 K (kcal/mol): -1647.182887095
Atomization free energy at 298.15 K (kcal/mol): -1510.738585153