Molecule SMILES: OC12CN3C1COCC23
Rotational constants A, B, C (GHz): 2.77562, 1.64039, 1.55393
Dipole moment mu (Debye): 2.6114
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 949.3787
Zero-point vibrational energy (Hartree): 0.149476
Internal energy at 0 K (Hartree): -439.009179
Internal energy at 298.15 K (Hartree): -439.001894
Enthalpy at 298.15 K (Hartree): -439.00095
Free energy at 298.15 K (Hartree): -439.040698
Heat capacity at 298.15 K (cal/mol K): 28.923
Atomization energy at 0 K (kcal/mol): -1702.4764701391
Atomization energy at 298.15 K (kcal/mol): -1713.90278152
Atomization enthalpy at 298.15 K (kcal/mol): -1723.978693533
Atomization free energy at 298.15 K (kcal/mol): -1579.1213784281