Molecule SMILES: CCC(C)(O)C1CN1
Rotational constants A, B, C (GHz): 3.47308, 1.41403, 1.29265
Dipole moment mu (Debye): 2.8369
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1073.2247
Zero-point vibrational energy (Hartree): 0.187117
Internal energy at 0 K (Hartree): -366.242115
Internal energy at 298.15 K (Hartree): -366.232523
Enthalpy at 298.15 K (Hartree): -366.231579
Free energy at 298.15 K (Hartree): -366.275966
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -1888.4845704461
Atomization energy at 298.15 K (kcal/mol): -1901.1288767961
Atomization enthalpy at 298.15 K (kcal/mol): -1912.984404333
Atomization free energy at 298.15 K (kcal/mol): -1749.234048256