Molecule SMILES: CN=C1OC2CC12O
Rotational constants A, B, C (GHz): 4.01376, 1.68511, 1.3243
Dipole moment mu (Debye): 1.4637
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 929.2172
Zero-point vibrational energy (Hartree): 0.117313
Internal energy at 0 K (Hartree): -399.754047
Internal energy at 298.15 K (Hartree): -399.746278
Enthalpy at 298.15 K (Hartree): -399.745333
Free energy at 298.15 K (Hartree): -399.786199
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1446.569514813
Atomization energy at 298.15 K (kcal/mol): -1455.025826097
Atomization enthalpy at 298.15 K (kcal/mol): -1463.322750095
Atomization free energy at 298.15 K (kcal/mol): -1346.109716476