Molecule SMILES: C#CC1C2CC2C11CN1
Rotational constants A, B, C (GHz): 2.22623, 1.75251, 1.20453
Dipole moment mu (Debye): 0.9174
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1071.2866
Zero-point vibrational energy (Hartree): 0.147444
Internal energy at 0 K (Hartree): -364.715758
Internal energy at 298.15 K (Hartree): -364.70776
Enthalpy at 298.15 K (Hartree): -364.706815
Free energy at 298.15 K (Hartree): -364.748127
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1791.7038573761
Atomization energy at 298.15 K (kcal/mol): -1802.6840098581
Atomization enthalpy at 298.15 K (kcal/mol): -1812.759294362
Atomization free energy at 298.15 K (kcal/mol): -1669.3941956591