Molecule SMILES: CC1C2C3OC(=N)C2C13
Rotational constants A, B, C (GHz): 5.1792, 1.21139, 1.11887
Dipole moment mu (Debye): 3.2006
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1115.231
Zero-point vibrational energy (Hartree): 0.149716
Internal energy at 0 K (Hartree): -401.921171
Internal energy at 298.15 K (Hartree): -401.914118
Enthalpy at 298.15 K (Hartree): -401.913174
Free energy at 298.15 K (Hartree): -401.952422
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1783.9265108301
Atomization energy at 298.15 K (kcal/mol): -1795.499031808
Atomization enthalpy at 298.15 K (kcal/mol): -1805.5749438211
Atomization free energy at 298.15 K (kcal/mol): -1660.659270379