Molecule SMILES: O=CN1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.78454, 1.26353, 1.05835
Dipole moment mu (Debye): 3.6691
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1106.1815
Zero-point vibrational energy (Hartree): 0.125873
Internal energy at 0 K (Hartree): -437.899611
Internal energy at 298.15 K (Hartree): -437.892273
Enthalpy at 298.15 K (Hartree): -437.891328
Free energy at 298.15 K (Hartree): -437.931765
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1634.064183941
Atomization energy at 298.15 K (kcal/mol): -1643.680131857
Atomization enthalpy at 298.15 K (kcal/mol): -1652.569424351
Atomization free energy at 298.15 K (kcal/mol): -1524.478522217