Molecule SMILES: NC1C(=O)OCC11CC1
Rotational constants A, B, C (GHz): 2.81912, 1.43018, 1.20301
Dipole moment mu (Debye): 4.4042
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1081.4373
Zero-point vibrational energy (Hartree): 0.149088
Internal energy at 0 K (Hartree): -439.105171
Internal energy at 298.15 K (Hartree): -439.096994
Enthalpy at 298.15 K (Hartree): -439.09605
Free energy at 298.15 K (Hartree): -439.137909
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1762.712314067
Atomization energy at 298.15 K (kcal/mol): -1773.57888742
Atomization enthalpy at 298.15 K (kcal/mol): -1783.654799433
Atomization free energy at 298.15 K (kcal/mol): -1640.122155827