Molecule SMILES: NC(=O)OC1CCC1O
Rotational constants A, B, C (GHz): 2.95993, 1.07741, 0.98087
Dipole moment mu (Debye): 3.3656
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1272.5867
Zero-point vibrational energy (Hartree): 0.147239
Internal energy at 0 K (Hartree): -476.252397
Internal energy at 298.15 K (Hartree): -476.243253
Enthalpy at 298.15 K (Hartree): -476.242309
Free energy at 298.15 K (Hartree): -476.28766
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1718.422101338
Atomization energy at 298.15 K (kcal/mol): -1728.681245979
Atomization enthalpy at 298.15 K (kcal/mol): -1738.757157992
Atomization free energy at 298.15 K (kcal/mol): -1597.160379651