Molecule SMILES: CN=C1OC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.94068, 1.43281, 1.03823
Dipole moment mu (Debye): 2.7336
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1133.9087
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -437.926032
Internal energy at 298.15 K (Hartree): -437.918182
Enthalpy at 298.15 K (Hartree): -437.917237
Free energy at 298.15 K (Hartree): -437.958778
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1650.6435992301
Atomization energy at 298.15 K (kcal/mol): -1659.938262538
Atomization enthalpy at 298.15 K (kcal/mol): -1668.827555032
Atomization free energy at 298.15 K (kcal/mol): -1541.429422834