Molecule SMILES: N#CCCC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.09993, 0.76389, 0.7509
Dipole moment mu (Debye): 4.146
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.3036
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1544.2966
Zero-point vibrational energy (Hartree): 0.172144
Internal energy at 0 K (Hartree): -365.985715
Internal energy at 298.15 K (Hartree): -365.977326
Enthalpy at 298.15 K (Hartree): -365.976382
Free energy at 298.15 K (Hartree): -366.019605
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1960.761684575
Atomization energy at 298.15 K (kcal/mol): -1973.2735865261
Atomization enthalpy at 298.15 K (kcal/mol): -1984.535490549
Atomization free energy at 298.15 K (kcal/mol): -1826.035502275