Molecule SMILES: N=C1CC2(CC2)OCO1
Rotational constants A, B, C (GHz): 3.04762, 1.42925, 1.12602
Dipole moment mu (Debye): 2.2078
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1100.4706
Zero-point vibrational energy (Hartree): 0.148951
Internal energy at 0 K (Hartree): -439.083383
Internal energy at 298.15 K (Hartree): -439.075666
Enthalpy at 298.15 K (Hartree): -439.074722
Free energy at 298.15 K (Hartree): -439.115692
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1749.0401479751
Atomization energy at 298.15 K (kcal/mol): -1760.1953754681
Atomization enthalpy at 298.15 K (kcal/mol): -1770.271287481
Atomization free energy at 298.15 K (kcal/mol): -1626.1807883741