Molecule SMILES: N=C1OC2CC1C2
Rotational constants A, B, C (GHz): 5.40636, 2.76153, 2.53883
Dipole moment mu (Debye): 3.0411
Isotropic polarizability alpha (Bohr^3): 58.3
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 587.3888
Zero-point vibrational energy (Hartree): 0.116396
Internal energy at 0 K (Hartree): -324.567893
Internal energy at 298.15 K (Hartree): -324.562755
Enthalpy at 298.15 K (Hartree): -324.56181
Free energy at 298.15 K (Hartree): -324.59659
Heat capacity at 298.15 K (cal/mol K): 20.776
Atomization energy at 0 K (kcal/mol): -1370.280108138
Atomization energy at 298.15 K (kcal/mol): -1379.498842857
Atomization enthalpy at 298.15 K (kcal/mol): -1387.203398359
Atomization free energy at 298.15 K (kcal/mol): -1277.035408283