Molecule SMILES: CC12CC(C1)CC(=O)N2
Rotational constants A, B, C (GHz): 2.72104, 1.59564, 1.20813
Dipole moment mu (Debye): 3.9914
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1082.2189
Zero-point vibrational energy (Hartree): 0.172691
Internal energy at 0 K (Hartree): -403.192246
Internal energy at 298.15 K (Hartree): -403.184274
Enthalpy at 298.15 K (Hartree): -403.18333
Free energy at 298.15 K (Hartree): -403.224402
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1953.6858930911
Atomization energy at 298.15 K (kcal/mol): -1966.4588387861
Atomization enthalpy at 298.15 K (kcal/mol): -1977.720742809
Atomization free energy at 298.15 K (kcal/mol): -1817.6155865131