Molecule SMILES: O=C1OC2CC2C2CN12
Rotational constants A, B, C (GHz): 2.58997, 2.05078, 1.39343
Dipole moment mu (Debye): 5.134
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 918.8481
Zero-point vibrational energy (Hartree): 0.126181
Internal energy at 0 K (Hartree): -437.875704
Internal energy at 298.15 K (Hartree): -437.868905
Enthalpy at 298.15 K (Hartree): -437.867961
Free energy at 298.15 K (Hartree): -437.90698
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1619.0623262781
Atomization energy at 298.15 K (kcal/mol): -1629.016501545
Atomization enthalpy at 298.15 K (kcal/mol): -1637.906421548
Atomization free energy at 298.15 K (kcal/mol): -1508.925711652