Molecule SMILES: N=C1CCCOC(=O)O1
Rotational constants A, B, C (GHz): 2.32368, 1.80067, 1.20378
Dipole moment mu (Debye): 3.6594
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1024.9872
Zero-point vibrational energy (Hartree): 0.125006
Internal energy at 0 K (Hartree): -475.06558
Internal energy at 298.15 K (Hartree): -475.057695
Enthalpy at 298.15 K (Hartree): -475.056751
Free energy at 298.15 K (Hartree): -475.098965
Heat capacity at 298.15 K (cal/mol K): 28.865
Atomization energy at 0 K (kcal/mol): -1601.5353723991
Atomization energy at 298.15 K (kcal/mol): -1610.807445383
Atomization enthalpy at 298.15 K (kcal/mol): -1619.6973653861
Atomization free energy at 298.15 K (kcal/mol): -1492.466150582