Molecule SMILES: CCC(C)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.50264, 1.05169, 0.86987
Dipole moment mu (Debye): 3.0172
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1466.4499
Zero-point vibrational energy (Hartree): 0.21697
Internal energy at 0 K (Hartree): -405.525113
Internal energy at 298.15 K (Hartree): -405.514739
Enthalpy at 298.15 K (Hartree): -405.513794
Free energy at 298.15 K (Hartree): -405.56032
Heat capacity at 298.15 K (cal/mol K): 39.327
Atomization energy at 0 K (kcal/mol): -2161.877691566
Atomization energy at 298.15 K (kcal/mol): -2176.6975716191
Atomization enthalpy at 298.15 K (kcal/mol): -2190.330832153
Atomization free energy at 298.15 K (kcal/mol): -2000.9799914031