Molecule SMILES: COC(=O)N1CC1CO
Rotational constants A, B, C (GHz): 3.71278, 0.93069, 0.77821
Dipole moment mu (Debye): 3.2804
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1457.8262
Zero-point vibrational energy (Hartree): 0.146108
Internal energy at 0 K (Hartree): -476.223748
Internal energy at 298.15 K (Hartree): -476.213946
Enthalpy at 298.15 K (Hartree): -476.213002
Free energy at 298.15 K (Hartree): -476.259511
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1700.4445959971
Atomization energy at 298.15 K (kcal/mol): -1710.290839716
Atomization enthalpy at 298.15 K (kcal/mol): -1720.366751729
Atomization free energy at 298.15 K (kcal/mol): -1579.49662881