Molecule SMILES: C1CN2CC3OC3C2=N1
Rotational constants A, B, C (GHz): 3.83415, 1.55826, 1.21704
Dipole moment mu (Debye): 3.2505
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1003.9426
Zero-point vibrational energy (Hartree): 0.139376
Internal energy at 0 K (Hartree): -418.000949
Internal energy at 298.15 K (Hartree): -417.994258
Enthalpy at 298.15 K (Hartree): -417.993313
Free energy at 298.15 K (Hartree): -418.032019
Heat capacity at 298.15 K (cal/mol K): 26.431
Atomization energy at 0 K (kcal/mol): -1685.383752488
Atomization energy at 298.15 K (kcal/mol): -1696.294251471
Atomization enthalpy at 298.15 K (kcal/mol): -1705.77653997
Atomization free energy at 298.15 K (kcal/mol): -1568.380306875