Molecule SMILES: COC1C(=O)NC1(C)C
Rotational constants A, B, C (GHz): 2.1556, 1.44773, 1.07776
Dipole moment mu (Debye): 2.9532
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1220.6364
Zero-point vibrational energy (Hartree): 0.168303
Internal energy at 0 K (Hartree): -440.303643
Internal energy at 298.15 K (Hartree): -440.293525
Enthalpy at 298.15 K (Hartree): -440.292581
Free energy at 298.15 K (Hartree): -440.338551
Heat capacity at 298.15 K (cal/mol K): 36.673
Atomization energy at 0 K (kcal/mol): -1886.9126604011
Atomization energy at 298.15 K (kcal/mol): -1898.338344273
Atomization enthalpy at 298.15 K (kcal/mol): -1909.600248296
Atomization free energy at 298.15 K (kcal/mol): -1752.313234919