Molecule SMILES: CC12CN1CC(=N)OC2
Rotational constants A, B, C (GHz): 3.52383, 1.35607, 1.16136
Dipole moment mu (Debye): 3.0467
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1104.7577
Zero-point vibrational energy (Hartree): 0.160529
Internal energy at 0 K (Hartree): -419.198517
Internal energy at 298.15 K (Hartree): -419.190397
Enthalpy at 298.15 K (Hartree): -419.189453
Free energy at 298.15 K (Hartree): -419.230911
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1809.016830686
Atomization energy at 298.15 K (kcal/mol): -1820.8077247961
Atomization enthalpy at 298.15 K (kcal/mol): -1831.476632814
Atomization free energy at 298.15 K (kcal/mol): -1679.473245217