Molecule SMILES: CC1(C)C2COC(=O)N12
Rotational constants A, B, C (GHz): 2.69571, 1.53643, 1.32116
Dipole moment mu (Debye): 5.0417
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1041.5214
Zero-point vibrational energy (Hartree): 0.147506
Internal energy at 0 K (Hartree): -439.113553
Internal energy at 298.15 K (Hartree): -439.105246
Enthalpy at 298.15 K (Hartree): -439.104302
Free energy at 298.15 K (Hartree): -439.146147
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1767.9720945051
Atomization energy at 298.15 K (kcal/mol): -1778.7570916881
Atomization enthalpy at 298.15 K (kcal/mol): -1788.8330037011
Atomization free energy at 298.15 K (kcal/mol): -1645.291574969