Molecule SMILES: N=C1OCC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.27412, 1.99133, 1.16483
Dipole moment mu (Debye): 0.5574
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1020.2988
Zero-point vibrational energy (Hartree): 0.124822
Internal energy at 0 K (Hartree): -437.915943
Internal energy at 298.15 K (Hartree): -437.90821
Enthalpy at 298.15 K (Hartree): -437.907266
Free energy at 298.15 K (Hartree): -437.948436
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1644.3126609291
Atomization energy at 298.15 K (kcal/mol): -1653.68074279
Atomization enthalpy at 298.15 K (kcal/mol): -1662.570662793
Atomization free energy at 298.15 K (kcal/mol): -1534.939724756