Molecule SMILES: N=C1OC(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.93179, 1.60474, 1.13057
Dipole moment mu (Debye): 2.995
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1022.2845
Zero-point vibrational energy (Hartree): 0.101248
Internal energy at 0 K (Hartree): -473.870672
Internal energy at 298.15 K (Hartree): -473.863499
Enthalpy at 298.15 K (Hartree): -473.862555
Free energy at 298.15 K (Hartree): -473.902579
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1479.5714681411
Atomization energy at 298.15 K (kcal/mol): -1487.513222045
Atomization enthalpy at 298.15 K (kcal/mol): -1495.217150038
Atomization free energy at 298.15 K (kcal/mol): -1382.945749794