Molecule SMILES: CCC12CC3(O)CN1C23
Rotational constants A, B, C (GHz): 3.81971, 1.16138, 1.09489
Dipole moment mu (Debye): 2.0387
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1197.6681
Zero-point vibrational energy (Hartree): 0.170067
Internal energy at 0 K (Hartree): -403.086683
Internal energy at 298.15 K (Hartree): -403.077964
Enthalpy at 298.15 K (Hartree): -403.07702
Free energy at 298.15 K (Hartree): -403.119989
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1887.4441605241
Atomization energy at 298.15 K (kcal/mol): -1899.7483569961
Atomization enthalpy at 298.15 K (kcal/mol): -1911.010261019
Atomization free energy at 298.15 K (kcal/mol): -1752.095489296