Molecule SMILES: CCC1(C)NC1(C)CO
Rotational constants A, B, C (GHz): 2.91515, 1.0224, 0.88973
Dipole moment mu (Debye): 2.7488
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1447.1861
Zero-point vibrational energy (Hartree): 0.21488
Internal energy at 0 K (Hartree): -405.527501
Internal energy at 298.15 K (Hartree): -405.51623
Enthalpy at 298.15 K (Hartree): -405.515286
Free energy at 298.15 K (Hartree): -405.563677
Heat capacity at 298.15 K (cal/mol K): 41.445
Atomization energy at 0 K (kcal/mol): -2163.376183058
Atomization energy at 298.15 K (kcal/mol): -2177.6331875381
Atomization enthalpy at 298.15 K (kcal/mol): -2191.267075581
Atomization free energy at 298.15 K (kcal/mol): -2003.086539116