Molecule SMILES: CC1OC(=O)C11CN1C
Rotational constants A, B, C (GHz): 2.14948, 1.58877, 1.13189
Dipole moment mu (Debye): 5.1168
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1139.3213
Zero-point vibrational energy (Hartree): 0.146121
Internal energy at 0 K (Hartree): -439.080655
Internal energy at 298.15 K (Hartree): -439.07182
Enthalpy at 298.15 K (Hartree): -439.070876
Free energy at 298.15 K (Hartree): -439.114101
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1747.3283034231
Atomization energy at 298.15 K (kcal/mol): -1757.781975854
Atomization enthalpy at 298.15 K (kcal/mol): -1767.857887867
Atomization free energy at 298.15 K (kcal/mol): -1625.182421555