Molecule SMILES: CC12CC(C1)OC(=O)N2
Rotational constants A, B, C (GHz): 2.92102, 1.62249, 1.25266
Dipole moment mu (Debye): 5.3959
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1025.7837
Zero-point vibrational energy (Hartree): 0.148775
Internal energy at 0 K (Hartree): -439.126733
Internal energy at 298.15 K (Hartree): -439.118984
Enthalpy at 298.15 K (Hartree): -439.11804
Free energy at 298.15 K (Hartree): -439.158813
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1776.2426631251
Atomization energy at 298.15 K (kcal/mol): -1787.3778103301
Atomization enthalpy at 298.15 K (kcal/mol): -1797.4537223431
Atomization free energy at 298.15 K (kcal/mol): -1653.2396039631