Molecule SMILES: CCC1NC1(CC)CO
Rotational constants A, B, C (GHz): 2.57372, 0.96756, 0.80342
Dipole moment mu (Debye): 1.462
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1566.8409
Zero-point vibrational energy (Hartree): 0.216036
Internal energy at 0 K (Hartree): -405.5282
Internal energy at 298.15 K (Hartree): -405.517218
Enthalpy at 298.15 K (Hartree): -405.516273
Free energy at 298.15 K (Hartree): -405.564567
Heat capacity at 298.15 K (cal/mol K): 40.146
Atomization energy at 0 K (kcal/mol): -2163.8148118491
Atomization energy at 298.15 K (kcal/mol): -2178.2531664301
Atomization enthalpy at 298.15 K (kcal/mol): -2191.886426964
Atomization free energy at 298.15 K (kcal/mol): -2003.645022126