Molecule SMILES: CC12CC3OC(=O)N1C23
Rotational constants A, B, C (GHz): 3.07001, 1.71026, 1.36965
Dipole moment mu (Debye): 5.225
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 952.2403
Zero-point vibrational energy (Hartree): 0.125133
Internal energy at 0 K (Hartree): -437.889006
Internal energy at 298.15 K (Hartree): -437.882035
Enthalpy at 298.15 K (Hartree): -437.881091
Free energy at 298.15 K (Hartree): -437.920262
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1627.4094509961
Atomization energy at 298.15 K (kcal/mol): -1637.255694715
Atomization enthalpy at 298.15 K (kcal/mol): -1646.1456147181
Atomization free energy at 298.15 K (kcal/mol): -1517.26028619