Molecule SMILES: CN=C1OC2CC1C2O
Rotational constants A, B, C (GHz): 4.18658, 1.10856, 1.06892
Dipole moment mu (Debye): 2.8456
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1191.0152
Zero-point vibrational energy (Hartree): 0.148035
Internal energy at 0 K (Hartree): -439.063711
Internal energy at 298.15 K (Hartree): -439.055482
Enthalpy at 298.15 K (Hartree): -439.054538
Free energy at 298.15 K (Hartree): -439.096936
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1736.6957909271
Atomization energy at 298.15 K (kcal/mol): -1747.529733812
Atomization enthalpy at 298.15 K (kcal/mol): -1757.605645825
Atomization free energy at 298.15 K (kcal/mol): -1614.41122957