Molecule SMILES: CCOC(=O)C1(CC1)N
Rotational constants A, B, C (GHz): 3.4585, 0.97687, 0.82321
Dipole moment mu (Debye): 2.0958
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1459.655
Zero-point vibrational energy (Hartree): 0.169314
Internal energy at 0 K (Hartree): -440.303427
Internal energy at 298.15 K (Hartree): -440.293344
Enthalpy at 298.15 K (Hartree): -440.292399
Free energy at 298.15 K (Hartree): -440.339236
Heat capacity at 298.15 K (cal/mol K): 36.357
Atomization energy at 0 K (kcal/mol): -1886.7771184571
Atomization energy at 298.15 K (kcal/mol): -1898.224765144
Atomization enthalpy at 298.15 K (kcal/mol): -1909.486041658
Atomization free energy at 298.15 K (kcal/mol): -1752.7430785841