Molecule SMILES: CCCN1C(C)C1CO
Rotational constants A, B, C (GHz): 1.87331, 1.15257, 0.8393
Dipole moment mu (Debye): 2.5925
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1524.2559
Zero-point vibrational energy (Hartree): 0.215337
Internal energy at 0 K (Hartree): -405.514847
Internal energy at 298.15 K (Hartree): -405.503728
Enthalpy at 298.15 K (Hartree): -405.502784
Free energy at 298.15 K (Hartree): -405.551461
Heat capacity at 298.15 K (cal/mol K): 40.053
Atomization energy at 0 K (kcal/mol): -2155.435684172
Atomization energy at 298.15 K (kcal/mol): -2169.7880700201
Atomization enthalpy at 298.15 K (kcal/mol): -2183.421958063
Atomization free energy at 298.15 K (kcal/mol): -1995.4208891721