Molecule SMILES: N#CCC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.0675, 1.06291, 1.00427
Dipole moment mu (Debye): 3.9884
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1212.174
Zero-point vibrational energy (Hartree): 0.149612
Internal energy at 0 K (Hartree): -364.791174
Internal energy at 298.15 K (Hartree): -364.783736
Enthalpy at 298.15 K (Hartree): -364.782792
Free energy at 298.15 K (Hartree): -364.823553
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1839.02807612
Atomization energy at 298.15 K (kcal/mol): -1850.359633642
Atomization enthalpy at 298.15 K (kcal/mol): -1860.435545655
Atomization free energy at 298.15 K (kcal/mol): -1716.724689493