Molecule SMILES: OC1COC(=N)C11CN1
Rotational constants A, B, C (GHz): 2.08676, 1.91726, 1.27142
Dipole moment mu (Debye): 2.6826
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1019.6074
Zero-point vibrational energy (Hartree): 0.137014
Internal energy at 0 K (Hartree): -455.124497
Internal energy at 298.15 K (Hartree): -455.116354
Enthalpy at 298.15 K (Hartree): -455.11541
Free energy at 298.15 K (Hartree): -455.157443
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1626.2353816571
Atomization energy at 298.15 K (kcal/mol): -1636.234110063
Atomization enthalpy at 298.15 K (kcal/mol): -1645.717026071
Atomization free energy at 298.15 K (kcal/mol): -1510.153119256