Molecule SMILES: CCC1CN1C(C)CO
Rotational constants A, B, C (GHz): 2.8274, 0.97362, 0.81498
Dipole moment mu (Debye): 2.8708
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1521.6528
Zero-point vibrational energy (Hartree): 0.215935
Internal energy at 0 K (Hartree): -405.520392
Internal energy at 298.15 K (Hartree): -405.509782
Enthalpy at 298.15 K (Hartree): -405.508838
Free energy at 298.15 K (Hartree): -405.556072
Heat capacity at 298.15 K (cal/mol K): 39.411
Atomization energy at 0 K (kcal/mol): -2158.9152215771
Atomization energy at 298.15 K (kcal/mol): -2173.587009506
Atomization enthalpy at 298.15 K (kcal/mol): -2187.220897549
Atomization free energy at 298.15 K (kcal/mol): -1998.314333171