Molecule SMILES: CC12CC3CC1(C=O)N23
Rotational constants A, B, C (GHz): 2.7216, 1.6409, 1.18861
Dipole moment mu (Debye): 3.2376
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1057.8853
Zero-point vibrational energy (Hartree): 0.147246
Internal energy at 0 K (Hartree): -401.909346
Internal energy at 298.15 K (Hartree): -401.901352
Enthalpy at 298.15 K (Hartree): -401.900408
Free energy at 298.15 K (Hartree): -401.941773
Heat capacity at 298.15 K (cal/mol K): 30.582
Atomization energy at 0 K (kcal/mol): -1776.5062169051
Atomization energy at 298.15 K (kcal/mol): -1787.4882519141
Atomization enthalpy at 298.15 K (kcal/mol): -1797.564163927
Atomization free energy at 298.15 K (kcal/mol): -1653.9769270381