Molecule SMILES: CCC1(C)NC1CO
Rotational constants A, B, C (GHz): 3.47623, 1.20485, 1.05498
Dipole moment mu (Debye): 2.3276
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1216.8634
Zero-point vibrational energy (Hartree): 0.187711
Internal energy at 0 K (Hartree): -366.241808
Internal energy at 298.15 K (Hartree): -366.232191
Enthalpy at 298.15 K (Hartree): -366.231247
Free energy at 298.15 K (Hartree): -366.27642
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -1888.291925183
Atomization energy at 298.15 K (kcal/mol): -1900.920543808
Atomization enthalpy at 298.15 K (kcal/mol): -1912.776071345
Atomization free energy at 298.15 K (kcal/mol): -1749.518937342