Molecule SMILES: CCC1(C)OCC11CN1
Rotational constants A, B, C (GHz): 2.58362, 1.25601, 1.19245
Dipole moment mu (Debye): 1.9237
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1213.847
Zero-point vibrational energy (Hartree): 0.192814
Internal energy at 0 K (Hartree): -404.311024
Internal energy at 298.15 K (Hartree): -404.301349
Enthalpy at 298.15 K (Hartree): -404.300405
Free energy at 298.15 K (Hartree): -404.345351
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -2027.877537179
Atomization energy at 298.15 K (kcal/mol): -2041.3589405351
Atomization enthalpy at 298.15 K (kcal/mol): -2053.806836568
Atomization free energy at 298.15 K (kcal/mol): -1879.798590868