Molecule SMILES: C1CC1(CO)OC(=O)N
Rotational constants A, B, C (GHz): 2.32896, 1.27425, 1.06748
Dipole moment mu (Debye): 3.0432
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1206.8187
Zero-point vibrational energy (Hartree): 0.146004
Internal energy at 0 K (Hartree): -476.24462
Internal energy at 298.15 K (Hartree): -476.234993
Enthalpy at 298.15 K (Hartree): -476.234048
Free energy at 298.15 K (Hartree): -476.279438
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1713.541963845
Atomization energy at 298.15 K (kcal/mol): -1723.498021639
Atomization enthalpy at 298.15 K (kcal/mol): -1733.573306143
Atomization free energy at 298.15 K (kcal/mol): -1592.001000653