Molecule SMILES: CN=C1COC(=O)N1C
Rotational constants A, B, C (GHz): 3.16784, 1.30547, 0.94079
Dipole moment mu (Debye): 3.4262
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1215.7339
Zero-point vibrational energy (Hartree): 0.135946
Internal energy at 0 K (Hartree): -455.2075
Internal energy at 298.15 K (Hartree): -455.198386
Enthalpy at 298.15 K (Hartree): -455.197442
Free energy at 298.15 K (Hartree): -455.242077
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1678.320511184
Atomization energy at 298.15 K (kcal/mol): -1687.709928351
Atomization enthalpy at 298.15 K (kcal/mol): -1697.1928443591
Atomization free energy at 298.15 K (kcal/mol): -1563.261715962