Molecule SMILES: CN=C1CCOC(=O)N1
Rotational constants A, B, C (GHz): 2.78693, 1.34349, 0.94052
Dipole moment mu (Debye): 2.5643
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1215.7152
Zero-point vibrational energy (Hartree): 0.137324
Internal energy at 0 K (Hartree): -455.205198
Internal energy at 298.15 K (Hartree): -455.196827
Enthalpy at 298.15 K (Hartree): -455.195882
Free energy at 298.15 K (Hartree): -455.238652
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1676.8759854661
Atomization energy at 298.15 K (kcal/mol): -1686.73164182
Atomization enthalpy at 298.15 K (kcal/mol): -1696.213930319
Atomization free energy at 298.15 K (kcal/mol): -1561.112497637