Molecule SMILES: O=C1CC23CC2(CC3)N1
Rotational constants A, B, C (GHz): 3.57671, 1.41683, 1.32558
Dipole moment mu (Debye): 3.2859
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1013.9599
Zero-point vibrational energy (Hartree): 0.149988
Internal energy at 0 K (Hartree): -401.955612
Internal energy at 298.15 K (Hartree): -401.948486
Enthalpy at 298.15 K (Hartree): -401.947541
Free energy at 298.15 K (Hartree): -401.986945
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1805.538548299
Atomization energy at 298.15 K (kcal/mol): -1817.06526112
Atomization enthalpy at 298.15 K (kcal/mol): -1827.140545624
Atomization free energy at 298.15 K (kcal/mol): -1682.3227635861