Molecule SMILES: CC1(C)C2NC(=O)OC12
Rotational constants A, B, C (GHz): 3.66935, 1.24086, 1.19983
Dipole moment mu (Debye): 4.8385
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1103.9515
Zero-point vibrational energy (Hartree): 0.147627
Internal energy at 0 K (Hartree): -439.124838
Internal energy at 298.15 K (Hartree): -439.116399
Enthalpy at 298.15 K (Hartree): -439.115455
Free energy at 298.15 K (Hartree): -439.15757
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1775.0535335701
Atomization energy at 298.15 K (kcal/mol): -1785.7556995651
Atomization enthalpy at 298.15 K (kcal/mol): -1795.8316115781
Atomization free energy at 298.15 K (kcal/mol): -1652.4596102761