Molecule SMILES: CC1COC(=O)C(C)N1
Rotational constants A, B, C (GHz): 2.71592, 1.33846, 0.95328
Dipole moment mu (Debye): 3.9142
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1258.0987
Zero-point vibrational energy (Hartree): 0.171423
Internal energy at 0 K (Hartree): -440.323693
Internal energy at 298.15 K (Hartree): -440.314612
Enthalpy at 298.15 K (Hartree): -440.313668
Free energy at 298.15 K (Hartree): -440.357614
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1899.4942158511
Atomization energy at 298.15 K (kcal/mol): -1911.570626556
Atomization enthalpy at 298.15 K (kcal/mol): -1922.832530579
Atomization free energy at 298.15 K (kcal/mol): -1764.275438986