Molecule SMILES: CC1OC2C1C2C(N)=O
Rotational constants A, B, C (GHz): 3.5814, 1.12927, 1.06181
Dipole moment mu (Debye): 3.3586
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1193.1885
Zero-point vibrational energy (Hartree): 0.147574
Internal energy at 0 K (Hartree): -439.080481
Internal energy at 298.15 K (Hartree): -439.072034
Enthalpy at 298.15 K (Hartree): -439.071089
Free energy at 298.15 K (Hartree): -439.113746
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1747.2191168571
Atomization energy at 298.15 K (kcal/mol): -1757.9162627801
Atomization enthalpy at 298.15 K (kcal/mol): -1767.991547284
Atomization free energy at 298.15 K (kcal/mol): -1624.9596558601