Molecule SMILES: CC12CC1OCC(=O)N2
Rotational constants A, B, C (GHz): 2.68435, 1.55239, 1.17522
Dipole moment mu (Debye): 3.7624
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1078.119
Zero-point vibrational energy (Hartree): 0.148269
Internal energy at 0 K (Hartree): -439.105685
Internal energy at 298.15 K (Hartree): -439.097623
Enthalpy at 298.15 K (Hartree): -439.096679
Free energy at 298.15 K (Hartree): -439.138108
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1763.0348536931
Atomization energy at 298.15 K (kcal/mol): -1773.973590581
Atomization enthalpy at 298.15 K (kcal/mol): -1784.049502594
Atomization free energy at 298.15 K (kcal/mol): -1640.247030118