Molecule SMILES: ON=C1C2CN2C11CC1
Rotational constants A, B, C (GHz): 2.56996, 1.53198, 1.09338
Dipole moment mu (Debye): 0.8559
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1112.0754
Zero-point vibrational energy (Hartree): 0.135352
Internal energy at 0 K (Hartree): -417.897384
Internal energy at 298.15 K (Hartree): -417.889401
Enthalpy at 298.15 K (Hartree): -417.888456
Free energy at 298.15 K (Hartree): -417.929764
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1620.395782903
Atomization energy at 298.15 K (kcal/mol): -1630.495540258
Atomization enthalpy at 298.15 K (kcal/mol): -1639.977828757
Atomization free energy at 298.15 K (kcal/mol): -1504.21437408