Molecule SMILES: N=C1CCOCC(=O)N1
Rotational constants A, B, C (GHz): 2.17388, 1.69292, 0.99861
Dipole moment mu (Debye): 1.4428
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1144.3924
Zero-point vibrational energy (Hartree): 0.138224
Internal energy at 0 K (Hartree): -455.178946
Internal energy at 298.15 K (Hartree): -455.170977
Enthalpy at 298.15 K (Hartree): -455.170033
Free energy at 298.15 K (Hartree): -455.212117
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1660.4026191981
Atomization energy at 298.15 K (kcal/mol): -1670.51053417
Atomization enthalpy at 298.15 K (kcal/mol): -1679.993450178
Atomization free energy at 298.15 K (kcal/mol): -1544.461546322