Molecule SMILES: CC1N=C2OCC2C1=O
Rotational constants A, B, C (GHz): 3.07054, 1.5189, 1.11059
Dipole moment mu (Debye): 2.2586
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1068.4226
Zero-point vibrational energy (Hartree): 0.124237
Internal energy at 0 K (Hartree): -437.875158
Internal energy at 298.15 K (Hartree): -437.867459
Enthalpy at 298.15 K (Hartree): -437.866515
Free energy at 298.15 K (Hartree): -437.907531
Heat capacity at 298.15 K (cal/mol K): 28.858
Atomization energy at 0 K (kcal/mol): -1618.719706364
Atomization energy at 298.15 K (kcal/mol): -1628.109123531
Atomization enthalpy at 298.15 K (kcal/mol): -1636.999043534
Atomization free energy at 298.15 K (kcal/mol): -1509.271469111