Molecule SMILES: COC1OC(=N)N2CC12
Rotational constants A, B, C (GHz): 3.02184, 1.42741, 1.09896
Dipole moment mu (Debye): 4.0446
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1111.1616
Zero-point vibrational energy (Hartree): 0.136602
Internal energy at 0 K (Hartree): -455.125101
Internal energy at 298.15 K (Hartree): -455.117073
Enthalpy at 298.15 K (Hartree): -455.116129
Free energy at 298.15 K (Hartree): -455.158221
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1626.614397093
Atomization energy at 298.15 K (kcal/mol): -1636.685289034
Atomization enthalpy at 298.15 K (kcal/mol): -1646.168205042
Atomization free energy at 298.15 K (kcal/mol): -1510.6413212581