Molecule SMILES: CN=C1COC(=O)N1
Rotational constants A, B, C (GHz): 4.81083, 1.48592, 1.15179
Dipole moment mu (Debye): 2.7007
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 980.7763
Zero-point vibrational energy (Hartree): 0.107909
Internal energy at 0 K (Hartree): -415.917498
Internal energy at 298.15 K (Hartree): -415.909976
Enthalpy at 298.15 K (Hartree): -415.909031
Free energy at 298.15 K (Hartree): -415.950043
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1400.5323170281
Atomization energy at 298.15 K (kcal/mol): -1408.254442782
Atomization enthalpy at 298.15 K (kcal/mol): -1415.958370775
Atomization free energy at 298.15 K (kcal/mol): -1306.696503695