Molecule SMILES: CCC1(CC)NC1CO
Rotational constants A, B, C (GHz): 1.9291, 1.14295, 0.82141
Dipole moment mu (Debye): 2.4875
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1525.1701
Zero-point vibrational energy (Hartree): 0.216474
Internal energy at 0 K (Hartree): -405.526729
Internal energy at 298.15 K (Hartree): -405.515846
Enthalpy at 298.15 K (Hartree): -405.514902
Free energy at 298.15 K (Hartree): -405.563226
Heat capacity at 298.15 K (cal/mol K): 39.937
Atomization energy at 0 K (kcal/mol): -2162.89174611
Atomization energy at 298.15 K (kcal/mol): -2177.3922240821
Atomization enthalpy at 298.15 K (kcal/mol): -2191.026112125
Atomization free energy at 298.15 K (kcal/mol): -2002.803532557