Molecule SMILES: COC1OC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.03999, 1.43013, 1.10423
Dipole moment mu (Debye): 4.594
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1090.0318
Zero-point vibrational energy (Hartree): 0.124586
Internal energy at 0 K (Hartree): -475.029691
Internal energy at 298.15 K (Hartree): -475.021831
Enthalpy at 298.15 K (Hartree): -475.020887
Free energy at 298.15 K (Hartree): -475.06264
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1579.0147018981
Atomization energy at 298.15 K (kcal/mol): -1588.302462607
Atomization enthalpy at 298.15 K (kcal/mol): -1597.1923826101
Atomization free energy at 298.15 K (kcal/mol): -1469.671886157