Molecule SMILES: CC1NC1(CO)C1CC1
Rotational constants A, B, C (GHz): 2.58272, 1.23938, 0.98298
Dipole moment mu (Debye): 3.0137
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1299.946
Zero-point vibrational energy (Hartree): 0.194078
Internal energy at 0 K (Hartree): -404.309726
Internal energy at 298.15 K (Hartree): -404.300224
Enthalpy at 298.15 K (Hartree): -404.299279
Free energy at 298.15 K (Hartree): -404.343912
Heat capacity at 298.15 K (cal/mol K): 36.401
Atomization energy at 0 K (kcal/mol): -2027.063030497
Atomization energy at 298.15 K (kcal/mol): -2040.6529929101
Atomization enthalpy at 298.15 K (kcal/mol): -2053.100261434
Atomization free energy at 298.15 K (kcal/mol): -1878.895605417