Molecule SMILES: ON=C1C2CN3CC2C13
Rotational constants A, B, C (GHz): 4.45912, 1.25898, 1.20583
Dipole moment mu (Debye): 1.691
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1052.2282
Zero-point vibrational energy (Hartree): 0.138186
Internal energy at 0 K (Hartree): -417.893079
Internal energy at 298.15 K (Hartree): -417.886264
Enthalpy at 298.15 K (Hartree): -417.88532
Free energy at 298.15 K (Hartree): -417.92423
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1617.694356658
Atomization energy at 298.15 K (kcal/mol): -1628.527044525
Atomization enthalpy at 298.15 K (kcal/mol): -1638.009960533
Atomization free energy at 298.15 K (kcal/mol): -1500.741739274