Molecule SMILES: CC(C)CC1NC1CO
Rotational constants A, B, C (GHz): 3.41535, 0.71164, 0.67065
Dipole moment mu (Debye): 2.2567
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1807.5794
Zero-point vibrational energy (Hartree): 0.216502
Internal energy at 0 K (Hartree): -405.526181
Internal energy at 298.15 K (Hartree): -405.515379
Enthalpy at 298.15 K (Hartree): -405.514435
Free energy at 298.15 K (Hartree): -405.563042
Heat capacity at 298.15 K (cal/mol K): 39.493
Atomization energy at 0 K (kcal/mol): -2162.547871178
Atomization energy at 298.15 K (kcal/mol): -2177.0991773791
Atomization enthalpy at 298.15 K (kcal/mol): -2190.733065422
Atomization free energy at 298.15 K (kcal/mol): -2002.6880709011