Molecule SMILES: CC1CC2OC(=N)C12
Rotational constants A, B, C (GHz): 3.11776, 2.2064, 1.57442
Dipole moment mu (Debye): 2.6913
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 849.9466
Zero-point vibrational energy (Hartree): 0.143016
Internal energy at 0 K (Hartree): -363.851244
Internal energy at 298.15 K (Hartree): -363.844092
Enthalpy at 298.15 K (Hartree): -363.843147
Free energy at 298.15 K (Hartree): -363.882647
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1643.8947399351
Atomization energy at 298.15 K (kcal/mol): -1654.515957269
Atomization enthalpy at 298.15 K (kcal/mol): -1663.998873277
Atomization free energy at 298.15 K (kcal/mol): -1529.8499992571