Molecule SMILES: CC(=O)OCC1(C)CN1
Rotational constants A, B, C (GHz): 3.50704, 0.90553, 0.77048
Dipole moment mu (Debye): 1.4403
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1515.6383
Zero-point vibrational energy (Hartree): 0.168703
Internal energy at 0 K (Hartree): -440.301988
Internal energy at 298.15 K (Hartree): -440.291776
Enthalpy at 298.15 K (Hartree): -440.290831
Free energy at 298.15 K (Hartree): -440.33866
Heat capacity at 298.15 K (cal/mol K): 35.852
Atomization energy at 0 K (kcal/mol): -1885.8741330061
Atomization energy at 298.15 K (kcal/mol): -1897.240831032
Atomization enthalpy at 298.15 K (kcal/mol): -1908.502107546
Atomization free energy at 298.15 K (kcal/mol): -1752.3816334