Molecule SMILES: O=CNCC12CC(C1)O2
Rotational constants A, B, C (GHz): 4.30333, 0.91449, 0.90372
Dipole moment mu (Debye): 2.7715
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1333.3452
Zero-point vibrational energy (Hartree): 0.147615
Internal energy at 0 K (Hartree): -439.042191
Internal energy at 298.15 K (Hartree): -439.033889
Enthalpy at 298.15 K (Hartree): -439.032945
Free energy at 298.15 K (Hartree): -439.076431
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1723.191797247
Atomization energy at 298.15 K (kcal/mol): -1733.9799319751
Atomization enthalpy at 298.15 K (kcal/mol): -1744.055843988
Atomization free energy at 298.15 K (kcal/mol): -1601.544157525