Molecule SMILES: CC12CC1(O)C(=O)N2
Rotational constants A, B, C (GHz): 3.10371, 2.04288, 1.56867
Dipole moment mu (Debye): 3.6346
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 842.5592
Zero-point vibrational energy (Hartree): 0.117697
Internal energy at 0 K (Hartree): -399.790177
Internal energy at 298.15 K (Hartree): -399.782485
Enthalpy at 298.15 K (Hartree): -399.781541
Free energy at 298.15 K (Hartree): -399.821746
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1469.2414149831
Atomization energy at 298.15 K (kcal/mol): -1477.74604446
Atomization enthalpy at 298.15 K (kcal/mol): -1486.043595967
Atomization free energy at 298.15 K (kcal/mol): -1368.415778899