Molecule SMILES: N#CCC1CCC=C1
Rotational constants A, B, C (GHz): 5.49563, 1.19575, 1.03005
Dipole moment mu (Debye): 4.2023
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1116.0598
Zero-point vibrational energy (Hartree): 0.143737
Internal energy at 0 K (Hartree): -326.759269
Internal energy at 298.15 K (Hartree): -326.751717
Enthalpy at 298.15 K (Hartree): -326.750773
Free energy at 298.15 K (Hartree): -326.791727
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1722.855452423
Atomization energy at 298.15 K (kcal/mol): -1733.226293666
Atomization enthalpy at 298.15 K (kcal/mol): -1742.709837183
Atomization free energy at 298.15 K (kcal/mol): -1609.728757412