Molecule SMILES: CC1CC1C1NC1C#C
Rotational constants A, B, C (GHz): 3.32492, 0.97328, 0.82421
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1439.6951
Zero-point vibrational energy (Hartree): 0.169603
Internal energy at 0 K (Hartree): -365.936879
Internal energy at 298.15 K (Hartree): -365.927468
Enthalpy at 298.15 K (Hartree): -365.926524
Free energy at 298.15 K (Hartree): -365.971652
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1930.116655051
Atomization energy at 298.15 K (kcal/mol): -1941.987242804
Atomization enthalpy at 298.15 K (kcal/mol): -1953.249146827
Atomization free energy at 298.15 K (kcal/mol): -1795.9445631981