Molecule SMILES: CCC1OC1(C)C1CN1
Rotational constants A, B, C (GHz): 3.22314, 0.99907, 0.86127
Dipole moment mu (Debye): 2.4142
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1446.4801
Zero-point vibrational energy (Hartree): 0.192802
Internal energy at 0 K (Hartree): -404.312715
Internal energy at 298.15 K (Hartree): -404.302709
Enthalpy at 298.15 K (Hartree): -404.301765
Free energy at 298.15 K (Hartree): -404.347962
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -2028.9386548981
Atomization energy at 298.15 K (kcal/mol): -2042.212352775
Atomization enthalpy at 298.15 K (kcal/mol): -2054.660248808
Atomization free energy at 298.15 K (kcal/mol): -1881.437016867