Molecule SMILES: O=C1CN2CC12C1CN1
Rotational constants A, B, C (GHz): 2.78357, 1.50252, 1.19018
Dipole moment mu (Debye): 1.9245
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1060.5593
Zero-point vibrational energy (Hartree): 0.136631
Internal energy at 0 K (Hartree): -417.946141
Internal energy at 298.15 K (Hartree): -417.938366
Enthalpy at 298.15 K (Hartree): -417.937422
Free energy at 298.15 K (Hartree): -417.97899
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1650.9912392161
Atomization energy at 298.15 K (kcal/mol): -1661.221518443
Atomization enthalpy at 298.15 K (kcal/mol): -1670.704434451
Atomization free energy at 298.15 K (kcal/mol): -1535.104132114