Molecule SMILES: CCC1OC1C1(C)CN1
Rotational constants A, B, C (GHz): 2.50912, 1.20695, 1.02317
Dipole moment mu (Debye): 1.8281
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1305.7921
Zero-point vibrational energy (Hartree): 0.193026
Internal energy at 0 K (Hartree): -404.311907
Internal energy at 298.15 K (Hartree): -404.30206
Enthalpy at 298.15 K (Hartree): -404.301116
Free energy at 298.15 K (Hartree): -404.346716
Heat capacity at 298.15 K (cal/mol K): 36.58
Atomization energy at 0 K (kcal/mol): -2028.4316276261
Atomization energy at 298.15 K (kcal/mol): -2041.805099434
Atomization enthalpy at 298.15 K (kcal/mol): -2054.252995467
Atomization free energy at 298.15 K (kcal/mol): -1880.655140653