Molecule SMILES: CCC1NC1(C)CO
Rotational constants A, B, C (GHz): 4.4683, 1.06823, 0.98056
Dipole moment mu (Debye): 1.706
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1280.5635
Zero-point vibrational energy (Hartree): 0.187129
Internal energy at 0 K (Hartree): -366.241377
Internal energy at 298.15 K (Hartree): -366.231528
Enthalpy at 298.15 K (Hartree): -366.230584
Free energy at 298.15 K (Hartree): -366.276233
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -1888.021468804
Atomization energy at 298.15 K (kcal/mol): -1900.5045053411
Atomization enthalpy at 298.15 K (kcal/mol): -1912.360032878
Atomization free energy at 298.15 K (kcal/mol): -1749.401593159