Molecule SMILES: CCC1N2CC(O)C12C
Rotational constants A, B, C (GHz): 2.22655, 1.34184, 1.14598
Dipole moment mu (Debye): 1.7499
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1242.5699
Zero-point vibrational energy (Hartree): 0.192993
Internal energy at 0 K (Hartree): -404.308035
Internal energy at 298.15 K (Hartree): -404.298213
Enthalpy at 298.15 K (Hartree): -404.297269
Free energy at 298.15 K (Hartree): -404.342291
Heat capacity at 298.15 K (cal/mol K): 37.028
Atomization energy at 0 K (kcal/mol): -2026.0019127781
Atomization energy at 298.15 K (kcal/mol): -2039.391072311
Atomization enthalpy at 298.15 K (kcal/mol): -2051.838968344
Atomization free energy at 298.15 K (kcal/mol): -1877.878413328