Molecule SMILES: N=C1CCOC(=O)O1
Rotational constants A, B, C (GHz): 3.61716, 2.0469, 1.36771
Dipole moment mu (Debye): 3.5764
Isotropic polarizability alpha (Bohr^3): 56.53
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 837.397
Zero-point vibrational energy (Hartree): 0.096783
Internal energy at 0 K (Hartree): -435.79097
Internal energy at 298.15 K (Hartree): -435.784368
Enthalpy at 298.15 K (Hartree): -435.783424
Free energy at 298.15 K (Hartree): -435.822248
Heat capacity at 298.15 K (cal/mol K): 23.983
Atomization energy at 0 K (kcal/mol): -1333.4057967711
Atomization energy at 298.15 K (kcal/mol): -1340.816678061
Atomization enthalpy at 298.15 K (kcal/mol): -1347.9282375581
Atomization free energy at 298.15 K (kcal/mol): -1245.512493668