Molecule SMILES: C1NC11CCC=C1
Rotational constants A, B, C (GHz): 5.69268, 2.31645, 1.91871
Dipole moment mu (Debye): 1.4223
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 703.9577
Zero-point vibrational energy (Hartree): 0.138778
Internal energy at 0 K (Hartree): -288.627624
Internal energy at 298.15 K (Hartree): -288.621359
Enthalpy at 298.15 K (Hartree): -288.620415
Free energy at 298.15 K (Hartree): -288.658252
Heat capacity at 298.15 K (cal/mol K): 23.965
Atomization energy at 0 K (kcal/mol): -1544.095081066
Atomization energy at 298.15 K (kcal/mol): -1554.384346139
Atomization enthalpy at 298.15 K (kcal/mol): -1563.27552116
Atomization free energy at 298.15 K (kcal/mol): -1438.94716299