Molecule SMILES: CC1(CN(C1)C=O)OC
Rotational constants A, B, C (GHz): 3.85052, 0.89486, 0.86082
Dipole moment mu (Debye): 4.9744
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1424.9268
Zero-point vibrational energy (Hartree): 0.168866
Internal energy at 0 K (Hartree): -440.286032
Internal energy at 298.15 K (Hartree): -440.27615
Enthalpy at 298.15 K (Hartree): -440.275206
Free energy at 298.15 K (Hartree): -440.321815
Heat capacity at 298.15 K (cal/mol K): 35.026
Atomization energy at 0 K (kcal/mol): -1875.861599402
Atomization energy at 298.15 K (kcal/mol): -1887.435375398
Atomization enthalpy at 298.15 K (kcal/mol): -1898.697279421
Atomization free energy at 298.15 K (kcal/mol): -1741.8112442951