Molecule SMILES: NC(=O)OC1CN2CC12
Rotational constants A, B, C (GHz): 4.30203, 1.02338, 0.91858
Dipole moment mu (Debye): 3.3894
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1263.907
Zero-point vibrational energy (Hartree): 0.136602
Internal energy at 0 K (Hartree): -455.137428
Internal energy at 298.15 K (Hartree): -455.129116
Enthalpy at 298.15 K (Hartree): -455.128172
Free energy at 298.15 K (Hartree): -455.171329
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1634.349700536
Atomization energy at 298.15 K (kcal/mol): -1644.242379921
Atomization enthalpy at 298.15 K (kcal/mol): -1653.725295929
Atomization free energy at 298.15 K (kcal/mol): -1518.86670923