Molecule SMILES: CC1=CCOC(=O)N1C
Rotational constants A, B, C (GHz): 2.26508, 1.84701, 1.06459
Dipole moment mu (Debye): 4.4861
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1119.6892
Zero-point vibrational energy (Hartree): 0.147988
Internal energy at 0 K (Hartree): -439.138861
Internal energy at 298.15 K (Hartree): -439.130116
Enthalpy at 298.15 K (Hartree): -439.129171
Free energy at 298.15 K (Hartree): -439.172416
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1783.8530922771
Atomization energy at 298.15 K (kcal/mol): -1794.363240518
Atomization enthalpy at 298.15 K (kcal/mol): -1804.438525022
Atomization free energy at 298.15 K (kcal/mol): -1661.77560889