Molecule SMILES: CC1=CC(=O)OCCN1
Rotational constants A, B, C (GHz): 2.41087, 1.5784, 1.07592
Dipole moment mu (Debye): 4.1093
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1134.5138
Zero-point vibrational energy (Hartree): 0.148742
Internal energy at 0 K (Hartree): -439.112873
Internal energy at 298.15 K (Hartree): -439.104536
Enthalpy at 298.15 K (Hartree): -439.103592
Free energy at 298.15 K (Hartree): -439.145851
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1767.5453883851
Atomization energy at 298.15 K (kcal/mol): -1778.311560298
Atomization enthalpy at 298.15 K (kcal/mol): -1788.387472311
Atomization free energy at 298.15 K (kcal/mol): -1645.105832305