Molecule SMILES: CC(C)CCC(=O)NC
Rotational constants A, B, C (GHz): 4.10001, 0.62177, 0.56172
Dipole moment mu (Debye): 3.2995
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 2066.5617
Zero-point vibrational energy (Hartree): 0.215367
Internal energy at 0 K (Hartree): -405.597752
Internal energy at 298.15 K (Hartree): -405.586092
Enthalpy at 298.15 K (Hartree): -405.585148
Free energy at 298.15 K (Hartree): -405.636162
Heat capacity at 298.15 K (cal/mol K): 40.856
Atomization energy at 0 K (kcal/mol): -2207.459317817
Atomization energy at 298.15 K (kcal/mol): -2221.472221296
Atomization enthalpy at 298.15 K (kcal/mol): -2235.106109339
Atomization free energy at 298.15 K (kcal/mol): -2048.571528981