Molecule SMILES: N=C1OC23CCC2C1C3
Rotational constants A, B, C (GHz): 3.16944, 1.6722, 1.49219
Dipole moment mu (Debye): 3.2504
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 947.7796
Zero-point vibrational energy (Hartree): 0.149878
Internal energy at 0 K (Hartree): -401.875333
Internal energy at 298.15 K (Hartree): -401.868711
Enthalpy at 298.15 K (Hartree): -401.867767
Free energy at 298.15 K (Hartree): -401.905961
Heat capacity at 298.15 K (cal/mol K): 28.208
Atomization energy at 0 K (kcal/mol): -1755.162753288
Atomization energy at 298.15 K (kcal/mol): -1767.005730645
Atomization enthalpy at 298.15 K (kcal/mol): -1777.081642658
Atomization free energy at 298.15 K (kcal/mol): -1631.50457473