Molecule SMILES: CC12CC(C1)N2C=O
Rotational constants A, B, C (GHz): 3.56008, 1.81474, 1.49536
Dipole moment mu (Debye): 4.1859
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 891.608
Zero-point vibrational energy (Hartree): 0.141939
Internal energy at 0 K (Hartree): -363.821522
Internal energy at 298.15 K (Hartree): -363.814159
Enthalpy at 298.15 K (Hartree): -363.813215
Free energy at 298.15 K (Hartree): -363.853003
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1625.2439174371
Atomization energy at 298.15 K (kcal/mol): -1635.7327303721
Atomization enthalpy at 298.15 K (kcal/mol): -1645.216273889
Atomization free energy at 298.15 K (kcal/mol): -1511.2481224611