Molecule SMILES: C1CN1C1CCCC=C1
Rotational constants A, B, C (GHz): 3.79584, 1.07293, 0.88728
Dipole moment mu (Debye): 1.0267
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1364.375
Zero-point vibrational energy (Hartree): 0.196303
Internal energy at 0 K (Hartree): -367.198357
Internal energy at 298.15 K (Hartree): -367.190051
Enthalpy at 298.15 K (Hartree): -367.189107
Free energy at 298.15 K (Hartree): -367.231377
Heat capacity at 298.15 K (cal/mol K): 32.774
Atomization energy at 0 K (kcal/mol): -2093.853833439
Atomization energy at 298.15 K (kcal/mol): -2108.194924125
Atomization enthalpy at 298.15 K (kcal/mol): -2120.642820158
Atomization free energy at 298.15 K (kcal/mol): -1945.210756537