Molecule SMILES: CC12CC(O)(C1)C(=O)N2
Rotational constants A, B, C (GHz): 2.92132, 1.57588, 1.2266
Dipole moment mu (Debye): 3.6279
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1042.2753
Zero-point vibrational energy (Hartree): 0.147901
Internal energy at 0 K (Hartree): -439.107576
Internal energy at 298.15 K (Hartree): -439.099594
Enthalpy at 298.15 K (Hartree): -439.09865
Free energy at 298.15 K (Hartree): -439.139354
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1764.2214732121
Atomization energy at 298.15 K (kcal/mol): -1775.2104108201
Atomization enthalpy at 298.15 K (kcal/mol): -1785.2863228331
Atomization free energy at 298.15 K (kcal/mol): -1641.0289063321