Molecule SMILES: NCC(=O)OC1CC1O
Rotational constants A, B, C (GHz): 4.00787, 0.82299, 0.7251
Dipole moment mu (Debye): 0.3657
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1550.1209
Zero-point vibrational energy (Hartree): 0.145412
Internal energy at 0 K (Hartree): -476.21809
Internal energy at 298.15 K (Hartree): -476.20798
Enthalpy at 298.15 K (Hartree): -476.207035
Free energy at 298.15 K (Hartree): -476.255055
Heat capacity at 298.15 K (cal/mol K): 34.984
Atomization energy at 0 K (kcal/mol): -1696.8941500751
Atomization energy at 298.15 K (kcal/mol): -1706.547121022
Atomization enthalpy at 298.15 K (kcal/mol): -1716.622405526
Atomization free energy at 298.15 K (kcal/mol): -1576.700448706